6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one

C14H8ClNO3 — CID 3059535

IUPAC6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H8ClNO3/c15-10-4-1-8(2-5-10)13(17)9-3-6-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18)
InChIKeyLHVZXQQHKLYSLX-UHFFFAOYSA-N
MW273.68 g/mol
LogP3.01
Rot. Bonds2

About 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one

6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 3059535) has the molecular formula C14H8ClNO3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one
PubChem CID3059535
Molecular FormulaC14H8ClNO3
Molecular Weight273.68 g/mol
Exact Mass273.02
IUPAC Name6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H8ClNO3/c15-10-4-1-8(2-5-10)13(17)9-3-6-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18)
InChIKeyLHVZXQQHKLYSLX-UHFFFAOYSA-N
XLogP3.01
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-Chloroacetyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 1988981
2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
Emd 95885
CID 177328
PF-8380
CID 25265312
2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carbaldehyde
CID 391474
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947
Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
CID 12564532
US10226452, Example 38
CID 118513817
2(3H)-Benzoxazolone, 6-(3-(4-methoxyphenyl)-1-oxo-2-propenyl)-
CID 6446136

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one (CID 3059535) is 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one is O=C(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is LHVZXQQHKLYSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO3/c15-10-4-1-8(2-5-10)13(17)9-3-6-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18).
What are the key properties of 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one?
6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 273.68 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 3059535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).