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

C22H18BrClN4O3 — CID 15944760

IUPAC2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O3.BrH/c23-17-9-5-15(6-10-17)13-25-19-3-1-2-4-20(19)26(22(25)24)14-21(28)16-7-11-18(12-8-16)27(29)30;/h1-12,24H,13-14H2;1H/b24-22-;
InChIKeyPYZVDFZBLAUSMR-WKKHQKTCSA-N
MW501.77 g/mol
LogP4.99
Rot. Bonds6

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

2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide (PubChem CID 15944760) has the molecular formula C22H18BrClN4O3 and a molecular weight of 501.77 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
PubChem CID15944760
Molecular FormulaC22H18BrClN4O3
Molecular Weight501.77 g/mol
Exact Mass500.03
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O3.BrH/c23-17-9-5-15(6-10-17)13-25-19-3-1-2-4-20(19)26(22(25)24)14-21(28)16-7-11-18(12-8-16)27(29)30;/h1-12,24H,13-14H2;1H/b24-22-;
InChIKeyPYZVDFZBLAUSMR-WKKHQKTCSA-N
XLogP4.99
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.77
LogP ≤ 54.99
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-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 53347415
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
CID 157482522
2-[3-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-2-iminobenzimidazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 58985909
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 3124402
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)ethanone;hydrobromide
CID 22930586
3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58986209
1-(4-chlorophenyl)-2-(2-imino-3,4-dimethylbenzimidazol-1-yl)ethanone
CID 25008271
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 742705
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 53352017
1-(3,4-dichlorophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
CID 2881419

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide (CID 15944760) is 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The InChIKey is PYZVDFZBLAUSMR-WKKHQKTCSA-N. The full InChI is InChI=1S/C22H17ClN4O3.BrH/c23-17-9-5-15(6-10-17)13-25-19-3-1-2-4-20(19)26(22(25)24)14-21(28)16-7-11-18(12-8-16)27(29)30;/h1-12,24H,13-14H2;1H/b24-22-;.
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide has a molecular weight of 501.77 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 15944760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).