6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

C15H16ClNO3 — CID 82019452

IUPAC6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)COc2ccc(C(=O)C(C)Cl)cc21
InChIInChI=1S/C15H16ClNO3/c1-9(2)7-17-12-6-11(15(19)10(3)16)4-5-13(12)20-8-14(17)18/h4-6,10H,1,7-8H2,2-3H3
InChIKeyPYQLUQALPNQZGA-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.80
Rot. Bonds4

About 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (PubChem CID 82019452) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
PubChem CID82019452
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)COc2ccc(C(=O)C(C)Cl)cc21
InChIInChI=1S/C15H16ClNO3/c1-9(2)7-17-12-6-11(15(19)10(3)16)4-5-13(12)20-8-14(17)18/h4-6,10H,1,7-8H2,2-3H3
InChIKeyPYQLUQALPNQZGA-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82028456
2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82310296
N,N-diethyl-4-[2-(ethylamino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012395
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylpropyl)acetamide
CID 42787928
2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 46960507
N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012387
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194579

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (CID 82019452) is 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)COc2ccc(C(=O)C(C)Cl)cc21.
What is the InChIKey of 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The InChIKey is PYQLUQALPNQZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9(2)7-17-12-6-11(15(19)10(3)16)4-5-13(12)20-8-14(17)18/h4-6,10H,1,7-8H2,2-3H3.
What are the key properties of 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one has a molecular weight of 293.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82019452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).