1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one

C17H24N2O3 — CID 167290570

IUPAC1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one
SMILESCC1CC2CC(C1)CC(C)(Cn1cccc([N+](=O)[O-])c1=O)C2
InChIInChI=1S/C17H24N2O3/c1-12-6-13-8-14(7-12)10-17(2,9-13)11-18-5-3-4-15(16(18)20)19(21)22/h3-5,12-14H,6-11H2,1-2H3
InChIKeyIEWQNDWAMHQZGQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.61
Rot. Bonds3

About 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one

1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one (PubChem CID 167290570) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one
PubChem CID167290570
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one
SMILESCC1CC2CC(C1)CC(C)(Cn1cccc([N+](=O)[O-])c1=O)C2
InChIInChI=1S/C17H24N2O3/c1-12-6-13-8-14(7-12)10-17(2,9-13)11-18-5-3-4-15(16(18)20)19(21)22/h3-5,12-14H,6-11H2,1-2H3
InChIKeyIEWQNDWAMHQZGQ-UHFFFAOYSA-N
XLogP3.61
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
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

1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
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CID 712239
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
2-(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)-4-nitro-3H-isoindol-1-one
CID 155296689
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one
CID 103072256
1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
CID 62101627
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
1-[3-(4-fluorophenyl)-2-oxopropyl]-3-nitropyridin-2-one
CID 62101144
4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid
CID 76940851
3-(3-nitro-2-oxo-1-pyridinyl)propane-1-sulfonamide
CID 138585557
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102296

Frequently Asked Questions

What is the IUPAC name of 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one (CID 167290570) is 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one is CC1CC2CC(C1)CC(C)(Cn1cccc([N+](=O)[O-])c1=O)C2.
What is the InChIKey of 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one?
The InChIKey is IEWQNDWAMHQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-6-13-8-14(7-12)10-17(2,9-13)11-18-5-3-4-15(16(18)20)19(21)22/h3-5,12-14H,6-11H2,1-2H3.
What are the key properties of 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one?
1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 167290570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).