3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

C12H10N4O3 — CID 135425021

IUPAC3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3/c17-12(15-14-8-10-4-2-6-13-10)9-3-1-5-11(7-9)16(18)19/h1-8,13H,(H,15,17)/b14-8+
InChIKeyFUPAWSGZKUYSQL-RIYZIHGNSA-N
MW258.24 g/mol
LogP1.69
Rot. Bonds4

About 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (PubChem CID 135425021) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
PubChem CID135425021
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3/c17-12(15-14-8-10-4-2-6-13-10)9-3-1-5-11(7-9)16(18)19/h1-8,13H,(H,15,17)/b14-8+
InChIKeyFUPAWSGZKUYSQL-RIYZIHGNSA-N
XLogP1.69
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide 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

3-hydroxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135645943
4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 3407226
3-methyl-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135801543
3-bromo-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135403168
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137054719
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
3-nitro-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5405168
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (CID 135425021) is 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is O=C(N/N=C/c1ccc[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The InChIKey is FUPAWSGZKUYSQL-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-12(15-14-8-10-4-2-6-13-10)9-3-1-5-11(7-9)16(18)19/h1-8,13H,(H,15,17)/b14-8+.
What are the key properties of 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide has a molecular weight of 258.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 135425021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).