(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid

C16H16N2O2 — CID 143227745

IUPAC(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid
SMILESC=CC1(c2nc3ccc(/C=C/C(=O)O)cc3[nH]2)CCC1
InChIInChI=1S/C16H16N2O2/c1-2-16(8-3-9-16)15-17-12-6-4-11(5-7-14(19)20)10-13(12)18-15/h2,4-7,10H,1,3,8-9H2,(H,17,18)(H,19,20)/b7-5+
InChIKeyQJAIETSSQILGSF-FNORWQNLSA-N
MW268.32 g/mol
LogP3.27
Rot. Bonds4

About (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 143227745) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid
PubChem CID143227745
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid
SMILESC=CC1(c2nc3ccc(/C=C/C(=O)O)cc3[nH]2)CCC1
InChIInChI=1S/C16H16N2O2/c1-2-16(8-3-9-16)15-17-12-6-4-11(5-7-14(19)20)10-13(12)18-15/h2,4-7,10H,1,3,8-9H2,(H,17,18)(H,19,20)/b7-5+
InChIKeyQJAIETSSQILGSF-FNORWQNLSA-N
XLogP3.27
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 82501426
(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 58745664
3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid
CID 66931669
6-[(E)-3-methylbut-1-enyl]-2-(1-propan-2-ylcyclopentyl)-1H-benzimidazole
CID 59463420
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 21105267
methyl 3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 169479121
5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
1-(6-methyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylic acid
CID 83857720
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
(E)-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 51059619

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid (CID 143227745) is (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid is C=CC1(c2nc3ccc(/C=C/C(=O)O)cc3[nH]2)CCC1.
What is the InChIKey of (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is QJAIETSSQILGSF-FNORWQNLSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-16(8-3-9-16)15-17-12-6-4-11(5-7-14(19)20)10-13(12)18-15/h2,4-7,10H,1,3,8-9H2,(H,17,18)(H,19,20)/b7-5+.
What are the key properties of (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 268.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 143227745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).