2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile

C11H10N2O2 — CID 82469609

IUPAC2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
SMILESCC1Oc2ccc(CC#N)cc2NC1=O
InChIInChI=1S/C11H10N2O2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4H2,1H3,(H,13,14)
InChIKeyDINPWOAIAQHOOT-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.47
Rot. Bonds1

About 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile

2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile (PubChem CID 82469609) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
PubChem CID82469609
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
SMILESCC1Oc2ccc(CC#N)cc2NC1=O
InChIInChI=1S/C11H10N2O2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4H2,1H3,(H,13,14)
InChIKeyDINPWOAIAQHOOT-UHFFFAOYSA-N
XLogP1.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116840759
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255173

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile (CID 82469609) is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile is CC1Oc2ccc(CC#N)cc2NC1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile?
The InChIKey is DINPWOAIAQHOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4H2,1H3,(H,13,14).
What are the key properties of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile?
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile is sourced from PubChem (CID 82469609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).