(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid

C11H9ClN2O2 — CID 84628619

IUPAC(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2[nH]c(/C=C/C(=O)O)nc12
InChIInChI=1S/C11H9ClN2O2/c1-6-7(12)2-3-8-11(6)14-9(13-8)4-5-10(15)16/h2-5H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyIZICYOFXPINROC-SNAWJCMRSA-N
MW236.66 g/mol
LogP2.62
Rot. Bonds2

About (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid

(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84628619) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid
PubChem CID84628619
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2[nH]c(/C=C/C(=O)O)nc12
InChIInChI=1S/C11H9ClN2O2/c1-6-7(12)2-3-8-11(6)14-9(13-8)4-5-10(15)16/h2-5H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyIZICYOFXPINROC-SNAWJCMRSA-N
XLogP2.62
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 84629227
5-chloro-4-methyl-1H-benzimidazol-2-amine
CID 84618510
3-(1H-benzimidazol-2-yl)prop-2-enoic acid
CID 4702151
5-chloro-2-methoxy-4-methyl-1H-benzimidazole
CID 131002916
(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid
CID 84634044
5-chloro-2-ethoxy-4-methyl-1H-benzimidazole
CID 131057675
2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135468171
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797
(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid
CID 177042284
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251
(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84642469
(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid
CID 84741981

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid (CID 84628619) is (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid is Cc1c(Cl)ccc2[nH]c(/C=C/C(=O)O)nc12.
What is the InChIKey of (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is IZICYOFXPINROC-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-6-7(12)2-3-8-11(6)14-9(13-8)4-5-10(15)16/h2-5H,1H3,(H,13,14)(H,15,16)/b5-4+.
What are the key properties of (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 236.66 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84628619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).