(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

C14H15ClN2O2 — CID 84642469

IUPAC(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2nc(/C=C/C(=O)O)n(C(C)C)c12
InChIInChI=1S/C14H15ClN2O2/c1-8(2)17-12(6-7-13(18)19)16-11-5-4-10(15)9(3)14(11)17/h4-8H,1-3H3,(H,18,19)/b7-6+
InChIKeyNRBUHXFKMYLNDP-VOTSOKGWSA-N
MW278.74 g/mol
LogP3.68
Rot. Bonds3

About (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84642469) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84642469
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2nc(/C=C/C(=O)O)n(C(C)C)c12
InChIInChI=1S/C14H15ClN2O2/c1-8(2)17-12(6-7-13(18)19)16-11-5-4-10(15)9(3)14(11)17/h4-8H,1-3H3,(H,18,19)/b7-6+
InChIKeyNRBUHXFKMYLNDP-VOTSOKGWSA-N
XLogP3.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.68
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-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid
CID 84634044
(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84638120
(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid
CID 84741981
(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84643656
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191
(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84631284
6-chloro-1,7-dimethylbenzimidazole-2-carboxylic acid
CID 84624653
(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-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
CID 63545268
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (CID 84642469) is (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is Cc1c(Cl)ccc2nc(/C=C/C(=O)O)n(C(C)C)c12.
What is the InChIKey of (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is NRBUHXFKMYLNDP-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-8(2)17-12(6-7-13(18)19)16-11-5-4-10(15)9(3)14(11)17/h4-8H,1-3H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 278.74 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84642469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).