3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide

C14H12N4O3 — CID 5340499

IUPAC3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H12N4O3/c1-10(11-5-7-15-8-6-11)16-17-14(19)12-3-2-4-13(9-12)18(20)21/h2-9H,1H3,(H,17,19)/b16-10+
InChIKeyKLNUQYNUJFEMCI-MHWRWJLKSA-N
MW284.28 g/mol
LogP2.14
Rot. Bonds4

About 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide

3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide (PubChem CID 5340499) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide
PubChem CID5340499
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H12N4O3/c1-10(11-5-7-15-8-6-11)16-17-14(19)12-3-2-4-13(9-12)18(20)21/h2-9H,1H3,(H,17,19)/b16-10+
InChIKeyKLNUQYNUJFEMCI-MHWRWJLKSA-N
XLogP2.14
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide (CID 5340499) is 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide is C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide?
The InChIKey is KLNUQYNUJFEMCI-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-10(11-5-7-15-8-6-11)16-17-14(19)12-3-2-4-13(9-12)18(20)21/h2-9H,1H3,(H,17,19)/b16-10+.
What are the key properties of 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide?
3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide has a molecular weight of 284.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide is sourced from PubChem (CID 5340499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).