(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide

C15H16N2O3 — CID 98514185

IUPAC(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C15H16N2O3/c18-15(14-8-10-4-6-11(14)7-5-10)16-12-2-1-3-13(9-12)17(19)20/h1-4,6,9-11,14H,5,7-8H2,(H,16,18)/t10-,11-,14+/m0/s1
InChIKeyREDHCJABWWWJOG-COPLHBTASA-N
MW272.30 g/mol
LogP3.14
Rot. Bonds3

About (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide

(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide (PubChem CID 98514185) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
PubChem CID98514185
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C15H16N2O3/c18-15(14-8-10-4-6-11(14)7-5-10)16-12-2-1-3-13(9-12)17(19)20/h1-4,6,9-11,14H,5,7-8H2,(H,16,18)/t10-,11-,14+/m0/s1
InChIKeyREDHCJABWWWJOG-COPLHBTASA-N
XLogP3.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 98514187
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18532198
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
CID 38763493
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
ethane;N-(3-nitrophenyl)acetamide
CID 90876834

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide (CID 98514185) is (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide?
The InChIKey is REDHCJABWWWJOG-COPLHBTASA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15(14-8-10-4-6-11(14)7-5-10)16-12-2-1-3-13(9-12)17(19)20/h1-4,6,9-11,14H,5,7-8H2,(H,16,18)/t10-,11-,14+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide?
(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide has a molecular weight of 272.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide is sourced from PubChem (CID 98514185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).