prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate

C17H13N3O2 — CID 21366127

IUPACprop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate
SMILESC#CCOC(=O)Nc1nc2ccc(-c3ccccc3)cc2[nH]1
InChIInChI=1S/C17H13N3O2/c1-2-10-22-17(21)20-16-18-14-9-8-13(11-15(14)19-16)12-6-4-3-5-7-12/h1,3-9,11H,10H2,(H2,18,19,20,21)
InChIKeyDPOQPYOEJDZFJY-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.41
Rot. Bonds3

About prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate

prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 21366127) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate
PubChem CID21366127
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Nameprop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate
SMILESC#CCOC(=O)Nc1nc2ccc(-c3ccccc3)cc2[nH]1
InChIInChI=1S/C17H13N3O2/c1-2-10-22-17(21)20-16-18-14-9-8-13(11-15(14)19-16)12-6-4-3-5-7-12/h1,3-9,11H,10H2,(H2,18,19,20,21)
InChIKeyDPOQPYOEJDZFJY-UHFFFAOYSA-N
XLogP3.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate (CID 21366127) is prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate is C#CCOC(=O)Nc1nc2ccc(-c3ccccc3)cc2[nH]1.
What is the InChIKey of prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is DPOQPYOEJDZFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-2-10-22-17(21)20-16-18-14-9-8-13(11-15(14)19-16)12-6-4-3-5-7-12/h1,3-9,11H,10H2,(H2,18,19,20,21).
What are the key properties of prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate?
prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 291.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 21366127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).