4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

C13H14N2O3 — CID 113338032

IUPAC4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCC2(O)CCOC2)cc1
InChIInChI=1S/C13H14N2O3/c14-7-10-1-3-11(4-2-10)12(16)15-8-13(17)5-6-18-9-13/h1-4,17H,5-6,8-9H2,(H,15,16)
InChIKeySLKMNDVKZYRJCO-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.44
Rot. Bonds3

About 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (PubChem CID 113338032) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
PubChem CID113338032
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCC2(O)CCOC2)cc1
InChIInChI=1S/C13H14N2O3/c14-7-10-1-3-11(4-2-10)12(16)15-8-13(17)5-6-18-9-13/h1-4,17H,5-6,8-9H2,(H,15,16)
InChIKeySLKMNDVKZYRJCO-UHFFFAOYSA-N
XLogP0.44
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-hydroxyoxolan-3-yl)methyl]naphthalene-2-carboxamide
CID 103848682
N-[(3-hydroxyoxolan-3-yl)methyl]furan-3-carboxamide
CID 103848998
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 106099036
N'-(2-cyanophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]oxamide
CID 129355855
4-cyano-N-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzamide
CID 145307892
3-hydroxy-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzamide
CID 103849817
5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]furan-3-carboxamide
CID 84590622
3-fluoro-N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]-4-methoxybenzamide
CID 129413929
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
N-[(3-hydroxyoxolan-3-yl)methyl]-1H-indazole-5-carboxamide
CID 103848874
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103849383

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The IUPAC name of 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (CID 113338032) is 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The canonical SMILES for 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is N#Cc1ccc(C(=O)NCC2(O)CCOC2)cc1.
What is the InChIKey of 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The InChIKey is SLKMNDVKZYRJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-7-10-1-3-11(4-2-10)12(16)15-8-13(17)5-6-18-9-13/h1-4,17H,5-6,8-9H2,(H,15,16).
What are the key properties of 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide has a molecular weight of 246.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 113338032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).