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

C11H10N2O2 — CID 59470779

IUPAC(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
SMILESCc1nc2ccc(/C=C/C(=O)O)cc2[nH]1
InChIInChI=1S/C11H10N2O2/c1-7-12-9-4-2-8(3-5-11(14)15)6-10(9)13-7/h2-6H,1H3,(H,12,13)(H,14,15)/b5-3+
InChIKeyCHZAHAXRIYIRCJ-HWKANZROSA-N
MW202.21 g/mol
LogP1.97
Rot. Bonds2

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

(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid (PubChem CID 59470779) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
PubChem CID59470779
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
SMILESCc1nc2ccc(/C=C/C(=O)O)cc2[nH]1
InChIInChI=1S/C11H10N2O2/c1-7-12-9-4-2-8(3-5-11(14)15)6-10(9)13-7/h2-6H,1H3,(H,12,13)(H,14,15)/b5-3+
InChIKeyCHZAHAXRIYIRCJ-HWKANZROSA-N
XLogP1.97
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.97
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

methyl 3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 169479121
(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 82501426
N-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl]acetamide
CID 169465629
S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
CID 169457386
(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid
CID 116822570
(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 58745664
4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol
CID 170478501
(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 143227745
2-methyl-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3H-benzimidazole-5-carboxamide
CID 5405538
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid (CID 59470779) is (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid is Cc1nc2ccc(/C=C/C(=O)O)cc2[nH]1.
What is the InChIKey of (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
The InChIKey is CHZAHAXRIYIRCJ-HWKANZROSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7-12-9-4-2-8(3-5-11(14)15)6-10(9)13-7/h2-6H,1H3,(H,12,13)(H,14,15)/b5-3+.
What are the key properties of (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid?
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 59470779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).