3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C11H10N2O2 — CID 57065536

IUPAC3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(CO)ON2)c1
InChIInChI=1S/C11H10N2O2/c12-6-8-2-1-3-9(4-8)11-5-10(7-14)15-13-11/h1-5,10,13-14H,7H2
InChIKeyRVLCIXVLILATPX-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.79
Rot. Bonds2

About 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 57065536) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID57065536
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(CO)ON2)c1
InChIInChI=1S/C11H10N2O2/c12-6-8-2-1-3-9(4-8)11-5-10(7-14)15-13-11/h1-5,10,13-14H,7H2
InChIKeyRVLCIXVLILATPX-UHFFFAOYSA-N
XLogP0.79
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57099117
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-[2-(hydroxymethyl)phenyl]benzonitrile
CID 1392149
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 69444919
3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
CID 56997957
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile
CID 154081623
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(furan-2-yl)benzonitrile
CID 4163731
3-[5-[(cyclopropylamino)methyl]furan-2-yl]benzonitrile
CID 106886767
2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121428

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 57065536) is 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is N#Cc1cccc(C2=CC(CO)ON2)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is RVLCIXVLILATPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-6-8-2-1-3-9(4-8)11-5-10(7-14)15-13-11/h1-5,10,13-14H,7H2.
What are the key properties of 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 202.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 57065536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).