(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid

C12H11ClN2O2 — CID 84634044

IUPAC(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2nc(/C=C/C(=O)O)n(C)c12
InChIInChI=1S/C12H11ClN2O2/c1-7-8(13)3-4-9-12(7)15(2)10(14-9)5-6-11(16)17/h3-6H,1-2H3,(H,16,17)/b6-5+
InChIKeyLRGRPXNYTHTCEV-AATRIKPKSA-N
MW250.69 g/mol
LogP2.63
Rot. Bonds2

About (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84634044) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84634044
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2nc(/C=C/C(=O)O)n(C)c12
InChIInChI=1S/C12H11ClN2O2/c1-7-8(13)3-4-9-12(7)15(2)10(14-9)5-6-11(16)17/h3-6H,1-2H3,(H,16,17)/b6-5+
InChIKeyLRGRPXNYTHTCEV-AATRIKPKSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84642469
6-chloro-1,7-dimethylbenzimidazole-2-carboxylic acid
CID 84624653
(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid
CID 84741981
(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84631284
3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
CID 84642739
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid
CID 84628619
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251
(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
CID 63545268
4-(2-amino-6-chloro-7-methylbenzimidazol-1-yl)butanamide
CID 112741051

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid (CID 84634044) is (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid is Cc1c(Cl)ccc2nc(/C=C/C(=O)O)n(C)c12.
What is the InChIKey of (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is LRGRPXNYTHTCEV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-8(13)3-4-9-12(7)15(2)10(14-9)5-6-11(16)17/h3-6H,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84634044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).