N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide

C11H9N3O2 — CID 14169922

IUPACN-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide
SMILESN#CCCN(C=O)c1nc2ccccc2o1
InChIInChI=1S/C11H9N3O2/c12-6-3-7-14(8-15)11-13-9-4-1-2-5-10(9)16-11/h1-2,4-5,8H,3,7H2
InChIKeyXFGMMXCGIFHLIR-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.70
Rot. Bonds4

About N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide

N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide (PubChem CID 14169922) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide
PubChem CID14169922
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC NameN-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide
SMILESN#CCCN(C=O)c1nc2ccccc2o1
InChIInChI=1S/C11H9N3O2/c12-6-3-7-14(8-15)11-13-9-4-1-2-5-10(9)16-11/h1-2,4-5,8H,3,7H2
InChIKeyXFGMMXCGIFHLIR-UHFFFAOYSA-N
XLogP1.70
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide (CID 14169922) is N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide is N#CCCN(C=O)c1nc2ccccc2o1.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide?
The InChIKey is XFGMMXCGIFHLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c12-6-3-7-14(8-15)11-13-9-4-1-2-5-10(9)16-11/h1-2,4-5,8H,3,7H2.
What are the key properties of N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide?
N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide has a molecular weight of 215.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide is sourced from PubChem (CID 14169922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).