3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]

C13H15NO2 — CID 59218410

IUPAC3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
SMILESO=[N+]([O-])c1ccc2c(c1)C1(CCCC2)CC1
InChIInChI=1S/C13H15NO2/c15-14(16)11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11/h4-5,9H,1-3,6-8H2
InChIKeyOKBMYVNECKEOPB-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.35
Rot. Bonds1

About 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]

3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane] (PubChem CID 59218410) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane].

Molecular Properties

Compound Name3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
PubChem CID59218410
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
SMILESO=[N+]([O-])c1ccc2c(c1)C1(CCCC2)CC1
InChIInChI=1S/C13H15NO2/c15-14(16)11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11/h4-5,9H,1-3,6-8H2
InChIKeyOKBMYVNECKEOPB-UHFFFAOYSA-N
XLogP3.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
6-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 155644504
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
(5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine
CID 90248503
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
1-(2-fluoro-4-nitrophenyl)cyclopentan-1-amine
CID 83412153
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 22391802
1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
CID 67264026
2-[1-(aminomethyl)cyclopentyl]-4-nitrophenol
CID 117344881
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574
2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile
CID 57116290

Frequently Asked Questions

What is the IUPAC name of 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]?
The IUPAC name of 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane] (CID 59218410) is 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane].
What is the SMILES notation for 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]?
The canonical SMILES for 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane] is O=[N+]([O-])c1ccc2c(c1)C1(CCCC2)CC1.
What is the InChIKey of 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]?
The InChIKey is OKBMYVNECKEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-14(16)11-5-4-10-3-1-2-6-13(7-8-13)12(10)9-11/h4-5,9H,1-3,6-8H2.
What are the key properties of 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]?
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane] has a molecular weight of 217.27 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane] is sourced from PubChem (CID 59218410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).