[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate

C16H15N3O4 — CID 5344814

IUPAC[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15N3O4/c1-11-3-2-4-13(9-11)16(20)23-18-15(17)10-12-5-7-14(8-6-12)19(21)22/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyBIEBYLJZXQGHFD-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.57
Rot. Bonds5

About [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate

[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate (PubChem CID 5344814) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate
PubChem CID5344814
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15N3O4/c1-11-3-2-4-13(9-11)16(20)23-18-15(17)10-12-5-7-14(8-6-12)19(21)22/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyBIEBYLJZXQGHFD-UHFFFAOYSA-N
XLogP2.57
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.57
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] 3-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate?
The IUPAC name of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate (CID 5344814) is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate.
What is the SMILES notation for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate?
The canonical SMILES for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate is Cc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate?
The InChIKey is BIEBYLJZXQGHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-11-3-2-4-13(9-11)16(20)23-18-15(17)10-12-5-7-14(8-6-12)19(21)22/h2-9H,10H2,1H3,(H2,17,18).
What are the key properties of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate?
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-methylbenzoate has a molecular weight of 313.31 g/mol, XLogP of 2.57, 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] 3-methylbenzoate is sourced from PubChem (CID 5344814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).