4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide

C14H12N4O3 — CID 711465

IUPAC4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide
SMILESNc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12N4O3/c15-12-6-4-11(5-7-12)14(19)17-16-9-10-2-1-3-13(8-10)18(20)21/h1-9H,15H2,(H,17,19)
InChIKeyPTTMHDPDUZCXFV-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.94
Rot. Bonds4

About 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide

4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide (PubChem CID 711465) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide
PubChem CID711465
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide
SMILESNc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12N4O3/c15-12-6-4-11(5-7-12)14(19)17-16-9-10-2-1-3-13(8-10)18(20)21/h1-9H,15H2,(H,17,19)
InChIKeyPTTMHDPDUZCXFV-UHFFFAOYSA-N
XLogP1.94
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide (CID 711465) is 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide is Nc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is PTTMHDPDUZCXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c15-12-6-4-11(5-7-12)14(19)17-16-9-10-2-1-3-13(8-10)18(20)21/h1-9H,15H2,(H,17,19).
What are the key properties of 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide?
4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 284.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 711465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).