3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol

C54H64INO5 — CID 161154481

IUPAC3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol
SMILESIc1ccc2c(c1)C1(CCCC2)CC1.O=C(O)c1ccc2c(c1)C1(CCCC2)CC1.O=[N+]([O-])c1ccc2c(c1)C1(CCCC2)CC1.OCc1ccc2c(c1)C1(CCCC2)CC1
InChIInChI=1S/C14H16O2.C14H18O.C13H15I.C13H15NO2/c15-13(16)11-5-4-10-3-1-2-6-14(7-8-14)12(10)9-11;15-10-11-4-5-12-3-1-2-6-14(7-8-14)13(12)9-11;14-11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11;15-14(16)11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11/h4-5,9H,1-3,6-8H2,(H,15,16);4-5,9,15H,1-3,6-8,10H2;4-5,9H,1-3,6-8H2;4-5,9H,1-3,6-8H2
InChIKeyUPCOKQNOEUQLBA-UHFFFAOYSA-N
MW934.01 g/mol
LogP13.48
Rot. Bonds3

About 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol

3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol (PubChem CID 161154481) has the molecular formula C54H64INO5 and a molecular weight of 934.01 g/mol. Its IUPAC name is 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol.

Molecular Properties

Compound Name3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol
PubChem CID161154481
Molecular FormulaC54H64INO5
Molecular Weight934.01 g/mol
Exact Mass933.38
IUPAC Name3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol
SMILESIc1ccc2c(c1)C1(CCCC2)CC1.O=C(O)c1ccc2c(c1)C1(CCCC2)CC1.O=[N+]([O-])c1ccc2c(c1)C1(CCCC2)CC1.OCc1ccc2c(c1)C1(CCCC2)CC1
InChIInChI=1S/C14H16O2.C14H18O.C13H15I.C13H15NO2/c15-13(16)11-5-4-10-3-1-2-6-14(7-8-14)12(10)9-11;15-10-11-4-5-12-3-1-2-6-14(7-8-14)13(12)9-11;14-11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11;15-14(16)11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11/h4-5,9H,1-3,6-8H2,(H,15,16);4-5,9,15H,1-3,6-8,10H2;4-5,9H,1-3,6-8H2;4-5,9H,1-3,6-8H2
InChIKeyUPCOKQNOEUQLBA-UHFFFAOYSA-N
XLogP13.48
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.01
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol with MolForge

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Related Compounds

3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
CID 18989995
6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid
CID 122553271
8,8-difluoro-6,7-dihydro-5H-naphthalene-2-carboxylic acid
CID 84678898
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
2-[1-(aminomethyl)cyclopentyl]-4-nitrophenol
CID 117344881
8-methyl-8-propan-2-yl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
CID 170601628
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
(9,9-dimethyl-7-nitrofluoren-2-yl)-(1-hydroxycyclohexyl)methanone
CID 145288709
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155

Frequently Asked Questions

What is the IUPAC name of 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol?
The IUPAC name of 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol (CID 161154481) is 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol.
What is the SMILES notation for 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol?
The canonical SMILES for 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol is Ic1ccc2c(c1)C1(CCCC2)CC1.O=C(O)c1ccc2c(c1)C1(CCCC2)CC1.O=[N+]([O-])c1ccc2c(c1)C1(CCCC2)CC1.OCc1ccc2c(c1)C1(CCCC2)CC1.
What is the InChIKey of 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol?
The InChIKey is UPCOKQNOEUQLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.C14H18O.C13H15I.C13H15NO2/c15-13(16)11-5-4-10-3-1-2-6-14(7-8-14)12(10)9-11;15-10-11-4-5-12-3-1-2-6-14(7-8-14)13(12)9-11;14-11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11;15-14(16)11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11/h4-5,9H,1-3,6-8H2,(H,15,16);4-5,9,15H,1-3,6-8,10H2;4-5,9H,1-3,6-8H2;4-5,9H,1-3,6-8H2.
What are the key properties of 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol?
3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol has a molecular weight of 934.01 g/mol, XLogP of 13.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane];spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-carboxylic acid;spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]-3-ylmethanol is sourced from PubChem (CID 161154481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).