2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide

C18H13BrClN3O — CID 6004714

IUPAC2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccn1-c1ccc(Cl)cc1)c1ccccc1Br
InChIInChI=1S/C18H13BrClN3O/c19-17-6-2-1-5-16(17)18(24)22-21-12-15-4-3-11-23(15)14-9-7-13(20)8-10-14/h1-12H,(H,22,24)/b21-12-
InChIKeyIVDSPUJYNFLOFG-MTJSOVHGSA-N
MW402.68 g/mol
LogP4.66
Rot. Bonds4

About 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide

2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide (PubChem CID 6004714) has the molecular formula C18H13BrClN3O and a molecular weight of 402.68 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide
PubChem CID6004714
Molecular FormulaC18H13BrClN3O
Molecular Weight402.68 g/mol
Exact Mass400.99
IUPAC Name2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccn1-c1ccc(Cl)cc1)c1ccccc1Br
InChIInChI=1S/C18H13BrClN3O/c19-17-6-2-1-5-16(17)18(24)22-21-12-15-4-3-11-23(15)14-9-7-13(20)8-10-14/h1-12H,(H,22,24)/b21-12-
InChIKeyIVDSPUJYNFLOFG-MTJSOVHGSA-N
XLogP4.66
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide
CID 962789
N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126223643
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
4-[2-[(Z)-[(3,5-dibromo-2-hydroxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256937
2-bromo-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 4148800
2-bromo-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 6899012
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-phenylacetamide
CID 4556577
2-chloro-N-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 3969899
2-bromo-N-[(2,3-dichlorophenyl)methylideneamino]benzamide
CID 3322799
2-bromo-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 7832175

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide (CID 6004714) is 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide is O=C(N/N=C\c1cccn1-c1ccc(Cl)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is IVDSPUJYNFLOFG-MTJSOVHGSA-N. The full InChI is InChI=1S/C18H13BrClN3O/c19-17-6-2-1-5-16(17)18(24)22-21-12-15-4-3-11-23(15)14-9-7-13(20)8-10-14/h1-12H,(H,22,24)/b21-12-.
What are the key properties of 2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 402.68 g/mol, XLogP of 4.66, 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-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 6004714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).