(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide

C16H18N2O4 — CID 50938320

IUPAC(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1C[C@@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C16H18N2O4/c19-15-10-2-1-3-11(15)9-12(8-10)16(20)17-13-4-6-14(7-5-13)18(21)22/h4-7,10-12H,1-3,8-9H2,(H,17,20)/t10-,11-/m0/s1
InChIKeyQGFXNALCBONDTN-QWRGUYRKSA-N
MW302.33 g/mol
LogP2.93
Rot. Bonds3

About (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide

(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 50938320) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
PubChem CID50938320
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1C[C@@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C16H18N2O4/c19-15-10-2-1-3-11(15)9-12(8-10)16(20)17-13-4-6-14(7-5-13)18(21)22/h4-7,10-12H,1-3,8-9H2,(H,17,20)/t10-,11-/m0/s1
InChIKeyQGFXNALCBONDTN-QWRGUYRKSA-N
XLogP2.93
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.93
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'}

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Related Compounds

(1R,5R)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802951
(1R,5S)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802950
9-oxo-N-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 2997747
(1S,5S)-9-oxo-N-(4-phenylphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 50985806
N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46797295
N-(3,4-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 17434309
(1S,5R)-N-(2,3-dihydro-1H-inden-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 8920716
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
(1R,5S)-N-(3,5-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 9097108
2-[[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738360
N-[4-[ethyl(propan-2-yl)amino]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 43010945
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide (CID 50938320) is (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1C[C@@H]2CCC[C@@H](C1)C2=O.
What is the InChIKey of (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is QGFXNALCBONDTN-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-15-10-2-1-3-11(15)9-12(8-10)16(20)17-13-4-6-14(7-5-13)18(21)22/h4-7,10-12H,1-3,8-9H2,(H,17,20)/t10-,11-/m0/s1.
What are the key properties of (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 50938320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).