7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one

C15H10ClNO3 — CID 3087782

IUPAC7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)c3ccc(Cl)cc3)ccc2N1
InChIInChI=1S/C15H10ClNO3/c16-11-4-1-9(2-5-11)15(19)10-3-6-12-13(7-10)20-8-14(18)17-12/h1-7H,8H2,(H,17,18)
InChIKeyBBUISRBREJZENZ-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.90
Rot. Bonds2

About 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one

7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 3087782) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
PubChem CID3087782
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)c3ccc(Cl)cc3)ccc2N1
InChIInChI=1S/C15H10ClNO3/c16-11-4-1-9(2-5-11)15(19)10-3-6-12-13(7-10)20-8-14(18)17-12/h1-7H,8H2,(H,17,18)
InChIKeyBBUISRBREJZENZ-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 31966312
N-[(4-chlorophenyl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55372147
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
3-oxo-N-(1H-pyrazol-5-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 61393673
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
2-chloroprop-2-enyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 71900585
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 30495547
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 79290683

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one (CID 3087782) is 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)c3ccc(Cl)cc3)ccc2N1.
What is the InChIKey of 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BBUISRBREJZENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c16-11-4-1-9(2-5-11)15(19)10-3-6-12-13(7-10)20-8-14(18)17-12/h1-7H,8H2,(H,17,18).
What are the key properties of 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one?
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 287.70 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3087782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).