4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide

C15H11N3O3 — CID 31812447

IUPAC4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11N3O3/c1-2-10-4-3-5-12(8-10)17-15(19)11-6-7-13(16)14(9-11)18(20)21/h1,3-9H,16H2,(H,17,19)
InChIKeyLYAXTZDWAGZMBC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.41
Rot. Bonds3

About 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide

4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide (PubChem CID 31812447) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
PubChem CID31812447
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11N3O3/c1-2-10-4-3-5-12(8-10)17-15(19)11-6-7-13(16)14(9-11)18(20)21/h1,3-9H,16H2,(H,17,19)
InChIKeyLYAXTZDWAGZMBC-UHFFFAOYSA-N
XLogP2.41
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide 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

1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
4-amino-N-[3-(methanesulfonamido)phenyl]-3-nitrobenzamide
CID 38323018
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
4-amino-N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 25140841
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740276
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
CID 104862717
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide (CID 31812447) is 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide is C#Cc1cccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide?
The InChIKey is LYAXTZDWAGZMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-2-10-4-3-5-12(8-10)17-15(19)11-6-7-13(16)14(9-11)18(20)21/h1,3-9H,16H2,(H,17,19).
What are the key properties of 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide?
4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide has a molecular weight of 281.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 31812447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).