2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide

C13H12BrN3O — CID 135775128

IUPAC2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1Br)c1ccc[nH]1
InChIInChI=1S/C13H12BrN3O/c1-9(12-7-4-8-15-12)16-17-13(18)10-5-2-3-6-11(10)14/h2-8,15H,1H3,(H,17,18)/b16-9+
InChIKeyJUIZXWFHCUIONC-CXUHLZMHSA-N
MW306.16 g/mol
LogP2.93
Rot. Bonds3

About 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide

2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide (PubChem CID 135775128) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
PubChem CID135775128
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1Br)c1ccc[nH]1
InChIInChI=1S/C13H12BrN3O/c1-9(12-7-4-8-15-12)16-17-13(18)10-5-2-3-6-11(10)14/h2-8,15H,1H3,(H,17,18)/b16-9+
InChIKeyJUIZXWFHCUIONC-CXUHLZMHSA-N
XLogP2.93
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135797119
2-bromo-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]benzamide
CID 137157108
2-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]benzamide
CID 6084875
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9025434
2-bromo-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 4307399
2,4-dimethyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-5-carboxamide
CID 162738403
2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
CID 9016507
2-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 5050427
N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide
CID 4301552
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026979
5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate
CID 139052371
methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate
CID 4284798

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide (CID 135775128) is 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccccc1Br)c1ccc[nH]1.
What is the InChIKey of 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide?
The InChIKey is JUIZXWFHCUIONC-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-9(12-7-4-8-15-12)16-17-13(18)10-5-2-3-6-11(10)14/h2-8,15H,1H3,(H,17,18)/b16-9+.
What are the key properties of 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide?
2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide has a molecular weight of 306.16 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide is sourced from PubChem (CID 135775128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).