6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one

C13H12ClNO4 — CID 61270465

IUPAC6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)C3CCOC3)c(Cl)cc2N1
InChIInChI=1S/C13H12ClNO4/c14-9-4-10-11(19-6-12(16)15-10)3-8(9)13(17)7-1-2-18-5-7/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyWAQLHCUMPOFMKX-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.89
Rot. Bonds2

About 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one

6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 61270465) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID61270465
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)C3CCOC3)c(Cl)cc2N1
InChIInChI=1S/C13H12ClNO4/c14-9-4-10-11(19-6-12(16)15-10)3-8(9)13(17)7-1-2-18-5-7/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyWAQLHCUMPOFMKX-UHFFFAOYSA-N
XLogP1.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176403
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 63386294
6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463618
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one (CID 61270465) is 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)C3CCOC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is WAQLHCUMPOFMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-9-4-10-11(19-6-12(16)15-10)3-8(9)13(17)7-1-2-18-5-7/h3-4,7H,1-2,5-6H2,(H,15,16).
What are the key properties of 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 281.69 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61270465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).