[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate

C15H13N3O4 — CID 5361930

IUPAC[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
SMILESN/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1
InChIInChI=1S/C15H13N3O4/c16-14(10-11-6-8-13(9-7-11)18(20)21)17-22-15(19)12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17)
InChIKeySPMJDENQLBKKAO-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.27
Rot. Bonds5

About [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate

[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate (PubChem CID 5361930) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
PubChem CID5361930
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
SMILESN/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1
InChIInChI=1S/C15H13N3O4/c16-14(10-11-6-8-13(9-7-11)18(20)21)17-22-15(19)12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17)
InChIKeySPMJDENQLBKKAO-UHFFFAOYSA-N
XLogP2.27
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
CID 2889574
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
CID 129395567
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
CID 3780137
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
N-[2-(4-nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 71393953

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate (CID 5361930) is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate is N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate?
The InChIKey is SPMJDENQLBKKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c16-14(10-11-6-8-13(9-7-11)18(20)21)17-22-15(19)12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17).
What are the key properties of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate?
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate has a molecular weight of 299.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate is sourced from PubChem (CID 5361930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).