2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole

C48H38Cl3N9O6 — CID 160707799

IUPAC2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2c(C)cccc21.C=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2cccc(C)c21.Cc1cccc2[nH]c(-c3cccc(Cl)c3[N+](=O)[O-])nc12
InChIInChI=1S/2C17H14ClN3O2.C14H10ClN3O2/c1-3-10-20-14-9-4-6-11(2)15(14)19-17(20)12-7-5-8-13(18)16(12)21(22)23;1-3-10-20-15-11(2)6-4-9-14(15)19-17(20)12-7-5-8-13(18)16(12)21(22)23;1-8-4-2-7-11-12(8)17-14(16-11)9-5-3-6-10(15)13(9)18(19)20/h2*3-9H,1,10H2,2H3;2-7H,1H3,(H,16,17)
InChIKeyRRLMZLXBHGQDTB-UHFFFAOYSA-N
MW943.25 g/mol
LogP13.62
Rot. Bonds10

About 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole

2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole (PubChem CID 160707799) has the molecular formula C48H38Cl3N9O6 and a molecular weight of 943.25 g/mol. Its IUPAC name is 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole
PubChem CID160707799
Molecular FormulaC48H38Cl3N9O6
Molecular Weight943.25 g/mol
Exact Mass941.20
IUPAC Name2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2c(C)cccc21.C=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2cccc(C)c21.Cc1cccc2[nH]c(-c3cccc(Cl)c3[N+](=O)[O-])nc12
InChIInChI=1S/2C17H14ClN3O2.C14H10ClN3O2/c1-3-10-20-14-9-4-6-11(2)15(14)19-17(20)12-7-5-8-13(18)16(12)21(22)23;1-3-10-20-15-11(2)6-4-9-14(15)19-17(20)12-7-5-8-13(18)16(12)21(22)23;1-8-4-2-7-11-12(8)17-14(16-11)9-5-3-6-10(15)13(9)18(19)20/h2*3-9H,1,10H2,2H3;2-7H,1H3,(H,16,17)
InChIKeyRRLMZLXBHGQDTB-UHFFFAOYSA-N
XLogP13.62
TPSA193.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.25
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;2,6-dichloro-3-nitropyridine;4-methylaniline;2-methyl-1H-benzimidazole;6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 158127674
2-(3-Chloro-2-nitrophenyl)-4-methyl-1h-benzimidazole
CID 60043282
2-(3-Chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole
CID 60043284
2-(3-Chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole
CID 60043293
1-[3-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]propyl]-2-[2-(4-chlorophenyl)ethyl]-4-methylbenzimidazole
CID 141872960
4-(1H-benzimidazol-2-ylmethyl)morpholine;1-(chloromethyl)-3-nitrobenzene;4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 157691979
2-chloro-1H-benzimidazole;1-chloro-4-(chloromethyl)benzene;1-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]benzimidazol-2-amine;(3,4-dichlorophenyl)methanamine;N-[(3,4-dichlorophenyl)methyl]-1H-benzimidazol-2-amine;methane
CID 158127215
2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole
CID 158160690
2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol
CID 158573542
1-methyl-2-(2-nitrophenyl)benzimidazole;2-(2-nitrophenyl)-1H-benzimidazole
CID 158636924
2-(2-chlorophenyl)-1H-benzimidazole;6-chloro-2-phenyl-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);2-(2-nitrophenyl)-1H-benzimidazole;2-phenyl-1H-benzimidazole
CID 158876693
1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
CID 159281006

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole (CID 160707799) is 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole is C=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2c(C)cccc21.C=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2cccc(C)c21.Cc1cccc2[nH]c(-c3cccc(Cl)c3[N+](=O)[O-])nc12.
What is the InChIKey of 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole?
The InChIKey is RRLMZLXBHGQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14ClN3O2.C14H10ClN3O2/c1-3-10-20-14-9-4-6-11(2)15(14)19-17(20)12-7-5-8-13(18)16(12)21(22)23;1-3-10-20-15-11(2)6-4-9-14(15)19-17(20)12-7-5-8-13(18)16(12)21(22)23;1-8-4-2-7-11-12(8)17-14(16-11)9-5-3-6-10(15)13(9)18(19)20/h2*3-9H,1,10H2,2H3;2-7H,1H3,(H,16,17).
What are the key properties of 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole?
2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole has a molecular weight of 943.25 g/mol, XLogP of 13.62, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;2-(3-chloro-2-nitrophenyl)-4-methyl-1-prop-2-enylbenzimidazole;2-(3-chloro-2-nitrophenyl)-7-methyl-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 160707799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).