N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline

C13H13N3O2 — CID 7458644

IUPACN-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/C[C@H]3CC=C[C@H]23)cc1
InChIInChI=1S/C13H13N3O2/c17-16(18)11-6-4-10(5-7-11)14-15-13-8-9-2-1-3-12(9)13/h1,3-7,9,12,14H,2,8H2/b15-13-/t9-,12+/m1/s1
InChIKeyUMWAQZYZZVEAOD-XZEJSEMASA-N
MW243.27 g/mol
LogP2.96
Rot. Bonds3

About N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline

N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline (PubChem CID 7458644) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline
PubChem CID7458644
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/C[C@H]3CC=C[C@H]23)cc1
InChIInChI=1S/C13H13N3O2/c17-16(18)11-6-4-10(5-7-11)14-15-13-8-9-2-1-3-12(9)13/h1,3-7,9,12,14H,2,8H2/b15-13-/t9-,12+/m1/s1
InChIKeyUMWAQZYZZVEAOD-XZEJSEMASA-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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline?
The IUPAC name of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline (CID 7458644) is N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C2/C[C@H]3CC=C[C@H]23)cc1.
What is the InChIKey of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline?
The InChIKey is UMWAQZYZZVEAOD-XZEJSEMASA-N. The full InChI is InChI=1S/C13H13N3O2/c17-16(18)11-6-4-10(5-7-11)14-15-13-8-9-2-1-3-12(9)13/h1,3-7,9,12,14H,2,8H2/b15-13-/t9-,12+/m1/s1.
What are the key properties of N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline?
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-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)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-nitroaniline is sourced from PubChem (CID 7458644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).