N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide

C15H15N3O3 — CID 40544225

IUPACN-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N/N=C2\C[C@@H]3C=CC[C@H]23)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-9-7-11(5-6-14(9)18(20)21)15(19)17-16-13-8-10-3-2-4-12(10)13/h2-3,5-7,10,12H,4,8H2,1H3,(H,17,19)/b16-13+/t10-,12-/m0/s1
InChIKeyWMVXJPQTXNTPMV-XKXXGVEASA-N
MW285.30 g/mol
LogP2.59
Rot. Bonds3

About N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide

N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide (PubChem CID 40544225) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
PubChem CID40544225
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N/N=C2\C[C@@H]3C=CC[C@H]23)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-9-7-11(5-6-14(9)18(20)21)15(19)17-16-13-8-10-3-2-4-12(10)13/h2-3,5-7,10,12H,4,8H2,1H3,(H,17,19)/b16-13+/t10-,12-/m0/s1
InChIKeyWMVXJPQTXNTPMV-XKXXGVEASA-N
XLogP2.59
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
CID 40544223
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide
CID 4112713
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016945
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
CID 5109647
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 3285738
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972
N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide
CID 5219385
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide
CID 40570300

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide (CID 40544225) is N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)N/N=C2\C[C@@H]3C=CC[C@H]23)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide?
The InChIKey is WMVXJPQTXNTPMV-XKXXGVEASA-N. The full InChI is InChI=1S/C15H15N3O3/c1-9-7-11(5-6-14(9)18(20)21)15(19)17-16-13-8-10-3-2-4-12(10)13/h2-3,5-7,10,12H,4,8H2,1H3,(H,17,19)/b16-13+/t10-,12-/m0/s1.
What are the key properties of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide?
N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide has a molecular weight of 285.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 40544225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).