4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C11H10N2O2 — CID 56984065

IUPAC4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC(CO)ON2)cc1
InChIInChI=1S/C11H10N2O2/c12-6-8-1-3-9(4-2-8)11-5-10(7-14)15-13-11/h1-5,10,13-14H,7H2
InChIKeyKVTCVNBKXZXUBO-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.79
Rot. Bonds2

About 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 56984065) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID56984065
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC(CO)ON2)cc1
InChIInChI=1S/C11H10N2O2/c12-6-8-1-3-9(4-2-8)11-5-10(7-14)15-13-11/h1-5,10,13-14H,7H2
InChIKeyKVTCVNBKXZXUBO-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

[3-(4-Fluorophenyl)-4-methyl-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 56986394
[3-(3-Fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91060512
4-[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 91143620
[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91204558
1,1,1,3,3,3-Hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]propan-2-ol
CID 91346383
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91595047
(5-methyl-3-phenyl-2H-1,2-oxazol-5-yl)methanol
CID 53877652
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanol
CID 54227131
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
3-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57065536
2-[3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57099117
3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57143263

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 56984065) is 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is N#Cc1ccc(C2=CC(CO)ON2)cc1.
What is the InChIKey of 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is KVTCVNBKXZXUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-6-8-1-3-9(4-2-8)11-5-10(7-14)15-13-11/h1-5,10,13-14H,7H2.
What are the key properties of 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
4-[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 4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 56984065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).