2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide

C22H17BrClN4O3- — CID 53347415

IUPAC2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
SMILES[Br-].[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C22H17ClN4O3.BrH/c23-18-6-2-1-5-16(18)13-25-19-7-3-4-8-20(19)26(22(25)24)14-21(28)15-9-11-17(12-10-15)27(29)30;/h1-12,24H,13-14H2;1H/p-1/b24-22-;
InChIKeyPJHJOVBRVDVIFB-WKKHQKTCSA-M
MW500.76 g/mol
LogP1.42
Rot. Bonds6

About 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide (PubChem CID 53347415) has the molecular formula C22H17BrClN4O3- and a molecular weight of 500.76 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
PubChem CID53347415
Molecular FormulaC22H17BrClN4O3-
Molecular Weight500.76 g/mol
Exact Mass499.02
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
SMILES[Br-].[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C22H17ClN4O3.BrH/c23-18-6-2-1-5-16(18)13-25-19-7-3-4-8-20(19)26(22(25)24)14-21(28)15-9-11-17(12-10-15)27(29)30;/h1-12,24H,13-14H2;1H/p-1/b24-22-;
InChIKeyPJHJOVBRVDVIFB-WKKHQKTCSA-M
XLogP1.42
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.76
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 15944760
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
CID 780689
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 52997503
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 53352017
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine
CID 167659248
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126279410
2-(4-chloro-3-ethyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 143514549
1-(3,4-dichlorophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
CID 2881419
1-[(2-chlorophenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine;hydrochloride
CID 163325463

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide (CID 53347415) is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide is [Br-].[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The InChIKey is PJHJOVBRVDVIFB-WKKHQKTCSA-M. The full InChI is InChI=1S/C22H17ClN4O3.BrH/c23-18-6-2-1-5-16(18)13-25-19-7-3-4-8-20(19)26(22(25)24)14-21(28)15-9-11-17(12-10-15)27(29)30;/h1-12,24H,13-14H2;1H/p-1/b24-22-;.
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide?
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide has a molecular weight of 500.76 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide is sourced from PubChem (CID 53347415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).