4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile

C13H14N2O2 — CID 42599753

IUPAC4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile
SMILESCc1cccc2c1N(CC(=O)CC#N)CCO2
InChIInChI=1S/C13H14N2O2/c1-10-3-2-4-12-13(10)15(7-8-17-12)9-11(16)5-6-14/h2-4H,5,7-9H2,1H3
InChIKeyHORPCNQOKBKPGW-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.68
Rot. Bonds3

About 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile

4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile (PubChem CID 42599753) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile
PubChem CID42599753
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile
SMILESCc1cccc2c1N(CC(=O)CC#N)CCO2
InChIInChI=1S/C13H14N2O2/c1-10-3-2-4-12-13(10)15(7-8-17-12)9-11(16)5-6-14/h2-4H,5,7-9H2,1H3
InChIKeyHORPCNQOKBKPGW-UHFFFAOYSA-N
XLogP1.68
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile (CID 42599753) is 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile is Cc1cccc2c1N(CC(=O)CC#N)CCO2.
What is the InChIKey of 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile?
The InChIKey is HORPCNQOKBKPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-3-2-4-12-13(10)15(7-8-17-12)9-11(16)5-6-14/h2-4H,5,7-9H2,1H3.
What are the key properties of 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile?
4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile has a molecular weight of 230.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxobutanenitrile is sourced from PubChem (CID 42599753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).