2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

C15H16BrN3O — CID 50854010

IUPAC2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCC(C)n1ccc(/C=N\NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H16BrN3O/c1-11(2)19-8-7-12(10-19)9-17-18-15(20)13-5-3-4-6-14(13)16/h3-11H,1-2H3,(H,18,20)/b17-9-
InChIKeyVINGGCHNHXSKHF-MFOYZWKCSA-N
MW334.22 g/mol
LogP3.60
Rot. Bonds4

About 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (PubChem CID 50854010) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
PubChem CID50854010
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCC(C)n1ccc(/C=N\NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H16BrN3O/c1-11(2)19-8-7-12(10-19)9-17-18-15(20)13-5-3-4-6-14(13)16/h3-11H,1-2H3,(H,18,20)/b17-9-
InChIKeyVINGGCHNHXSKHF-MFOYZWKCSA-N
XLogP3.60
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50854012
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
CID 50853959
N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50853757
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060
2-bromo-N-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 7784387
2-bromo-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 7832175
2-bromo-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 6899012
4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-N-hydroxy-2-methylbenzamide
CID 168908017
2-bromo-N-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]benzamide
CID 4666849
2-bromo-N-[(1-methylbenzimidazol-2-yl)methylideneamino]benzamide
CID 1349987

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (CID 50854010) is 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is CC(C)n1ccc(/C=N\NC(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The InChIKey is VINGGCHNHXSKHF-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-11(2)19-8-7-12(10-19)9-17-18-15(20)13-5-3-4-6-14(13)16/h3-11H,1-2H3,(H,18,20)/b17-9-.
What are the key properties of 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 334.22 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 50854010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).