prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate

C16H13N3O2 — CID 91673805

IUPACprop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C16H13N3O2/c1-2-9-21-16(20)12-3-4-13-14(10-12)19-15(18-13)11-5-7-17-8-6-11/h2-8,10H,1,9H2,(H,18,19)
InChIKeyYZIPTQWMHDOQLR-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.97
Rot. Bonds4

About prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate

prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate (PubChem CID 91673805) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
PubChem CID91673805
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Nameprop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C16H13N3O2/c1-2-9-21-16(20)12-3-4-13-14(10-12)19-15(18-13)11-5-7-17-8-6-11/h2-8,10H,1,9H2,(H,18,19)
InChIKeyYZIPTQWMHDOQLR-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-(1H-benzimidazol-2-yl)benzoate
CID 91673657
prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673705
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
prop-2-enyl 2-(2,5-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673727
(2-oxo-2-pyridin-4-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831665
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
CID 19827878
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate (CID 91673805) is prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate is C=CCOC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is YZIPTQWMHDOQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-2-9-21-16(20)12-3-4-13-14(10-12)19-15(18-13)11-5-7-17-8-6-11/h2-8,10H,1,9H2,(H,18,19).
What are the key properties of prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91673805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).