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

C14H16N2O2 — CID 84631284

IUPAC(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1cccc2nc(/C=C/C(=O)O)n(C)c12
InChIInChI=1S/C14H16N2O2/c1-9(2)10-5-4-6-11-14(10)16(3)12(15-11)7-8-13(17)18/h4-9H,1-3H3,(H,17,18)/b8-7+
InChIKeyWQCGWHVJSIIOAH-BQYQJAHWSA-N
MW244.29 g/mol
LogP2.79
Rot. Bonds3

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

(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84631284) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84631284
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1cccc2nc(/C=C/C(=O)O)n(C)c12
InChIInChI=1S/C14H16N2O2/c1-9(2)10-5-4-6-11-14(10)16(3)12(15-11)7-8-13(17)18/h4-9H,1-3H3,(H,17,18)/b8-7+
InChIKeyWQCGWHVJSIIOAH-BQYQJAHWSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.79
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

3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
(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-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84642469
(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84643656
5-propan-2-ylquinoline-2-carboxylic acid
CID 166734564
2-(7-chloro-1-methylbenzimidazol-2-yl)propanoic acid
CID 83868053
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid
CID 70528432
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
CID 23037284
(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid
CID 84641774

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (CID 84631284) is (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is CC(C)c1cccc2nc(/C=C/C(=O)O)n(C)c12.
What is the InChIKey of (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is WQCGWHVJSIIOAH-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)10-5-4-6-11-14(10)16(3)12(15-11)7-8-13(17)18/h4-9H,1-3H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84631284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).