(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C26H21NO3 — CID 174511667

IUPAC(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESCc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21NO3/c1-16-6-7-20(15-25(16)27(29)30)26(28)19-9-8-18-11-12-22-21-5-3-2-4-17(21)10-13-23(22)24(18)14-19/h2-7,11-15,19H,8-10H2,1H3
InChIKeyGFQPVYQNRCIJPN-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.13
Rot. Bonds3

About (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174511667) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174511667
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESCc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21NO3/c1-16-6-7-20(15-25(16)27(29)30)26(28)19-9-8-18-11-12-22-21-5-3-2-4-17(21)10-13-23(22)24(18)14-19/h2-7,11-15,19H,8-10H2,1H3
InChIKeyGFQPVYQNRCIJPN-UHFFFAOYSA-N
XLogP4.13
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525637
[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511589
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525764
1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone
CID 174511889
(2-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-fluorophenyl)methanone
CID 174525417
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
ethane;4-methyl-3-nitrobenzamide
CID 143806264
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
CID 174511731

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174511667) is (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is Cc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is GFQPVYQNRCIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-16-6-7-20(15-25(16)27(29)30)26(28)19-9-8-18-11-12-22-21-5-3-2-4-17(21)10-13-23(22)24(18)14-19/h2-7,11-15,19H,8-10H2,1H3.
What are the key properties of (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 395.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174511667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).