(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one

C14H16N2O3 — CID 100816915

IUPAC(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2N[C@@H]2CCCCC[C@H]12
InChIInChI=1S/C14H16N2O3/c17-14-10-4-2-1-3-5-12(10)15-13-8-9(16(18)19)6-7-11(13)14/h6-8,10,12,15H,1-5H2/t10-,12+/m0/s1
InChIKeyPWENJZSMQGTTKI-CMPLNLGQSA-N
MW260.29 g/mol
LogP3.15
Rot. Bonds1

About (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one

(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one (PubChem CID 100816915) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one.

Molecular Properties

Compound Name(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one
PubChem CID100816915
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2N[C@@H]2CCCCC[C@H]12
InChIInChI=1S/C14H16N2O3/c17-14-10-4-2-1-3-5-12(10)15-13-8-9(16(18)19)6-7-11(13)14/h6-8,10,12,15H,1-5H2/t10-,12+/m0/s1
InChIKeyPWENJZSMQGTTKI-CMPLNLGQSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one with MolForge

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Related Compounds

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2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
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(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
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(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
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(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 68912616

Frequently Asked Questions

What is the IUPAC name of (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one?
The IUPAC name of (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one (CID 100816915) is (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one.
What is the SMILES notation for (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one?
The canonical SMILES for (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one is O=C1c2ccc([N+](=O)[O-])cc2N[C@@H]2CCCCC[C@H]12.
What is the InChIKey of (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one?
The InChIKey is PWENJZSMQGTTKI-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-14-10-4-2-1-3-5-12(10)15-13-8-9(16(18)19)6-7-11(13)14/h6-8,10,12,15H,1-5H2/t10-,12+/m0/s1.
What are the key properties of (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one?
(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one has a molecular weight of 260.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one is sourced from PubChem (CID 100816915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).