(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid

C13H13BrN2O2 — CID 84645158

IUPAC(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nc2c(Br)cc(C)cc21
InChIInChI=1S/C13H13BrN2O2/c1-3-16-10-7-8(2)6-9(14)13(10)15-11(16)4-5-12(17)18/h4-7H,3H2,1-2H3,(H,17,18)/b5-4+
InChIKeyXBOZHJQBHQSEID-SNAWJCMRSA-N
MW309.16 g/mol
LogP3.22
Rot. Bonds3

About (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84645158) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84645158
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nc2c(Br)cc(C)cc21
InChIInChI=1S/C13H13BrN2O2/c1-3-16-10-7-8(2)6-9(14)13(10)15-11(16)4-5-12(17)18/h4-7H,3H2,1-2H3,(H,17,18)/b5-4+
InChIKeyXBOZHJQBHQSEID-SNAWJCMRSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.22
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-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 84626052
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191
(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid
CID 84641774
4-bromo-1,6-dimethylbenzimidazole-2-carbaldehyde
CID 84634849
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
8-bromo-2,6-dimethylquinoline-4-carboxylic acid
CID 82184081
(E)-3-[1-ethyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82520887
(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
(4-bromo-1,6-dimethylbenzimidazol-2-yl)methanamine
CID 84635115
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
CID 92860596
(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid
CID 82269151
(E)-3-(5-bromo-2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 131239834

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid (CID 84645158) is (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid is CCn1c(/C=C/C(=O)O)nc2c(Br)cc(C)cc21.
What is the InChIKey of (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is XBOZHJQBHQSEID-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-16-10-7-8(2)6-9(14)13(10)15-11(16)4-5-12(17)18/h4-7H,3H2,1-2H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84645158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).