N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline

C13H13N3O2 — CID 9059192

IUPACN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C1/C[C@H]2C=CC[C@H]12
InChIInChI=1S/C13H13N3O2/c17-16(18)13-7-2-1-6-11(13)14-15-12-8-9-4-3-5-10(9)12/h1-4,6-7,9-10,14H,5,8H2/b15-12-/t9-,10+/m1/s1
InChIKeyLJDSUCVUPHJZSE-ULVWRBEMSA-N
MW243.27 g/mol
LogP2.96
Rot. Bonds3

About N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline

N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline (PubChem CID 9059192) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline
PubChem CID9059192
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C1/C[C@H]2C=CC[C@H]12
InChIInChI=1S/C13H13N3O2/c17-16(18)13-7-2-1-6-11(13)14-15-12-8-9-4-3-5-10(9)12/h1-4,6-7,9-10,14H,5,8H2/b15-12-/t9-,10+/m1/s1
InChIKeyLJDSUCVUPHJZSE-ULVWRBEMSA-N
XLogP2.96
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.96
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-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014333
N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
CID 40544223
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-[(4-tert-butylcyclohexylidene)amino]-2-nitroaniline
CID 3451639
N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
CID 3112322
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 4592414
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7335896
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline?
The IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline (CID 9059192) is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline.
What is the SMILES notation for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline?
The canonical SMILES for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline is O=[N+]([O-])c1ccccc1N/N=C1/C[C@H]2C=CC[C@H]12.
What is the InChIKey of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline?
The InChIKey is LJDSUCVUPHJZSE-ULVWRBEMSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-16(18)13-7-2-1-6-11(13)14-15-12-8-9-4-3-5-10(9)12/h1-4,6-7,9-10,14H,5,8H2/b15-12-/t9-,10+/m1/s1.
What are the key properties of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline?
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline has a molecular weight of 243.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline is sourced from PubChem (CID 9059192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).