3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide

C15H9BrN2O3 — CID 81499843

IUPAC3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H9BrN2O3/c1-2-10-4-3-5-13(6-10)17-15(19)11-7-12(16)9-14(8-11)18(20)21/h1,3-9H,(H,17,19)
InChIKeyZEADSLHQIDBMNR-UHFFFAOYSA-N
MW345.15 g/mol
LogP3.59
Rot. Bonds3

About 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide

3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide (PubChem CID 81499843) has the molecular formula C15H9BrN2O3 and a molecular weight of 345.15 g/mol. Its IUPAC name is 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
PubChem CID81499843
Molecular FormulaC15H9BrN2O3
Molecular Weight345.15 g/mol
Exact Mass343.98
IUPAC Name3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H9BrN2O3/c1-2-10-4-3-5-13(6-10)17-15(19)11-7-12(16)9-14(8-11)18(20)21/h1,3-9H,(H,17,19)
InChIKeyZEADSLHQIDBMNR-UHFFFAOYSA-N
XLogP3.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide
CID 81494856
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
CID 31812447
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide
CID 39677708
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
CID 107640528
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740276
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide (CID 81499843) is 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide is C#Cc1cccc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide?
The InChIKey is ZEADSLHQIDBMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O3/c1-2-10-4-3-5-13(6-10)17-15(19)11-7-12(16)9-14(8-11)18(20)21/h1,3-9H,(H,17,19).
What are the key properties of 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide?
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide has a molecular weight of 345.15 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 81499843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).