6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one

C14H15NO3 — CID 83154072

IUPAC6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)C1CC1
InChIInChI=1S/C14H15NO3/c1-8(9-2-3-9)14(17)10-4-5-12-11(6-10)15-13(16)7-18-12/h4-6,8-9H,2-3,7H2,1H3,(H,15,16)
InChIKeyCZHAELRZRDBNDO-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.25
Rot. Bonds3

About 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one

6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 83154072) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
PubChem CID83154072
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)C1CC1
InChIInChI=1S/C14H15NO3/c1-8(9-2-3-9)14(17)10-4-5-12-11(6-10)15-13(16)7-18-12/h4-6,8-9H,2-3,7H2,1H3,(H,15,16)
InChIKeyCZHAELRZRDBNDO-UHFFFAOYSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
N-(3-amino-2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 119998216
N-(2-amino-1-cyclopropylethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119612892
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one (CID 83154072) is 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one is CC(C(=O)c1ccc2c(c1)NC(=O)CO2)C1CC1.
What is the InChIKey of 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is CZHAELRZRDBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8(9-2-3-9)14(17)10-4-5-12-11(6-10)15-13(16)7-18-12/h4-6,8-9H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one?
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 245.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 83154072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).