2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile

C10H8N2O2 — CID 165346385

IUPAC2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile
SMILESCn1c(=O)oc2cccc(CC#N)c21
InChIInChI=1S/C10H8N2O2/c1-12-9-7(5-6-11)3-2-4-8(9)14-10(12)13/h2-4H,5H2,1H3
InChIKeyMRKICRCECJYHLF-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.20
Rot. Bonds1

About 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile

2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile (PubChem CID 165346385) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile
PubChem CID165346385
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile
SMILESCn1c(=O)oc2cccc(CC#N)c21
InChIInChI=1S/C10H8N2O2/c1-12-9-7(5-6-11)3-2-4-8(9)14-10(12)13/h2-4H,5H2,1H3
InChIKeyMRKICRCECJYHLF-UHFFFAOYSA-N
XLogP1.20
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-methyl-1,3-benzoxazol-2-one
CID 13075595
2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile
CID 130784394
3-methyl-5H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
CID 154341534
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one
CID 170334490
2-(8-methoxy-1-methyl-2-oxoquinolin-3-yl)acetonitrile
CID 84625419
3-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazol-2-one
CID 134142820
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
CID 134149491
2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
CID 115129616
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931742
2-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)acetonitrile
CID 84776377

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile (CID 165346385) is 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile is Cn1c(=O)oc2cccc(CC#N)c21.
What is the InChIKey of 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile?
The InChIKey is MRKICRCECJYHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-12-9-7(5-6-11)3-2-4-8(9)14-10(12)13/h2-4H,5H2,1H3.
What are the key properties of 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile?
2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile has a molecular weight of 188.19 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile is sourced from PubChem (CID 165346385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).