2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C12H13N3O2 — CID 115130880

IUPAC2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCNc1ccc2c(c1)N(CC#N)C(=O)C(C)O2
InChIInChI=1S/C12H13N3O2/c1-8-12(16)15(6-5-13)10-7-9(14-2)3-4-11(10)17-8/h3-4,7-8,14H,6H2,1-2H3
InChIKeyRWQVJFQCLKRYHB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.37
Rot. Bonds2

About 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 115130880) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID115130880
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCNc1ccc2c(c1)N(CC#N)C(=O)C(C)O2
InChIInChI=1S/C12H13N3O2/c1-8-12(16)15(6-5-13)10-7-9(14-2)3-4-11(10)17-8/h3-4,7-8,14H,6H2,1-2H3
InChIKeyRWQVJFQCLKRYHB-UHFFFAOYSA-N
XLogP1.37
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 115234598
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82019448
4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 115151571
4-(2-aminopropanoyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 115152308
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115225913
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
CID 115233810
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702
N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 82063468
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 115130880) is 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is CNc1ccc2c(c1)N(CC#N)C(=O)C(C)O2.
What is the InChIKey of 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is RWQVJFQCLKRYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-12(16)15(6-5-13)10-7-9(14-2)3-4-11(10)17-8/h3-4,7-8,14H,6H2,1-2H3.
What are the key properties of 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 231.25 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 115130880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).