4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

C15H16BrN3O — CID 8982702

IUPAC4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1ccc(C)c(C)c1
InChIInChI=1S/C15H16BrN3O/c1-9-4-5-12(6-10(9)2)11(3)18-19-15(20)14-7-13(16)8-17-14/h4-8,17H,1-3H3,(H,19,20)/b18-11-
InChIKeyNWPMJKZLNHIHDN-WQRHYEAKSA-N
MW334.22 g/mol
LogP3.55
Rot. Bonds3

About 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8982702) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8982702
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1ccc(C)c(C)c1
InChIInChI=1S/C15H16BrN3O/c1-9-4-5-12(6-10(9)2)11(3)18-19-15(20)14-7-13(16)8-17-14/h4-8,17H,1-3H3,(H,19,20)/b18-11-
InChIKeyNWPMJKZLNHIHDN-WQRHYEAKSA-N
XLogP3.55
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.55
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-bromo-N'-(3,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9255934
[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135839881
4-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
4-bromo-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982662
4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135839877
2-amino-N-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]benzamide
CID 21370947
4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982965
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135846609
4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 75535292
3,4-dimethyl-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 4588942
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983369

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (CID 8982702) is 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is C/C(=N/NC(=O)c1cc(Br)c[nH]1)c1ccc(C)c(C)c1.
What is the InChIKey of 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is NWPMJKZLNHIHDN-WQRHYEAKSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-9-4-5-12(6-10(9)2)11(3)18-19-15(20)14-7-13(16)8-17-14/h4-8,17H,1-3H3,(H,19,20)/b18-11-.
What are the key properties of 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 334.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8982702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).