N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide

C18H12BrCl2N3O — CID 126025346

IUPACN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
SMILESO=C(N/N=C\c1cccn1-c1cccc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12BrCl2N3O/c19-13-3-1-4-14(10-13)24-8-2-5-15(24)11-22-23-18(25)12-6-7-16(20)17(21)9-12/h1-11H,(H,23,25)/b22-11-
InChIKeyZAWLOQDKOJNBBW-JJFYIABZSA-N
MW437.12 g/mol
LogP5.31
Rot. Bonds4

About N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide

N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide (PubChem CID 126025346) has the molecular formula C18H12BrCl2N3O and a molecular weight of 437.12 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
PubChem CID126025346
Molecular FormulaC18H12BrCl2N3O
Molecular Weight437.12 g/mol
Exact Mass434.95
IUPAC NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
SMILESO=C(N/N=C\c1cccn1-c1cccc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12BrCl2N3O/c19-13-3-1-4-14(10-13)24-8-2-5-15(24)11-22-23-18(25)12-6-7-16(20)17(21)9-12/h1-11H,(H,23,25)/b22-11-
InChIKeyZAWLOQDKOJNBBW-JJFYIABZSA-N
XLogP5.31
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.12
LogP ≤ 55.31
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-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
CID 126027034
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
CID 126015964
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(4-methoxyphenyl)urea
CID 126019313
4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 3894986
3-bromo-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 1103001
1-[1-(3-bromophenyl)pyrrol-2-yl]-N-(2,3-dichlorophenyl)methanimine
CID 126015515
3,4-dichloro-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 780461
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide (CID 126025346) is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide is O=C(N/N=C\c1cccn1-c1cccc(Br)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide?
The InChIKey is ZAWLOQDKOJNBBW-JJFYIABZSA-N. The full InChI is InChI=1S/C18H12BrCl2N3O/c19-13-3-1-4-14(10-13)24-8-2-5-15(24)11-22-23-18(25)12-6-7-16(20)17(21)9-12/h1-11H,(H,23,25)/b22-11-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide?
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide has a molecular weight of 437.12 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide is sourced from PubChem (CID 126025346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).