3-Acetyl-2(3H)-benzoxazolone

C9H7NO3 — CID 32752

IUPAC3-acetyl-1,3-benzoxazol-2-one
SMILESCC(=O)N1C2=CC=CC=C2OC1=O
InChIInChI=1S/C9H7NO3/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
InChIKeyKIIQPJPWSJBTGN-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.10
Rot. Bonds

About 3-Acetyl-2(3H)-benzoxazolone

3-Acetyl-2(3H)-benzoxazolone (PubChem CID 32752) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-acetyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-Acetyl-2(3H)-benzoxazolone
PubChem CID32752
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-acetyl-1,3-benzoxazol-2-one
SMILESCC(=O)N1C2=CC=CC=C2OC1=O
InChIInChI=1S/C9H7NO3/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
InChIKeyKIIQPJPWSJBTGN-UHFFFAOYSA-N
XLogP1.10
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity251

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
Acetamide, N-(2-methoxyphenyl)-
CID 7135
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-Methyl-1,3-benzoxazole-2(3H)-thione
CID 139538
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
5-Amino-2,3-dihydro-1,3-benzoxazol-2-one
CID 26856
2-Benzoxazolinone, 3-methyl-
CID 30846
3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
CID 720147
N-(2-Methoxyphenyl)maleimide
CID 97695
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2995774
2-Benzoxazolinone, 3-allyl-
CID 25999

Frequently Asked Questions

What is the IUPAC name of 3-Acetyl-2(3H)-benzoxazolone?
The IUPAC name of 3-Acetyl-2(3H)-benzoxazolone (CID 32752) is 3-acetyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-Acetyl-2(3H)-benzoxazolone?
The canonical SMILES for 3-Acetyl-2(3H)-benzoxazolone is CC(=O)N1C2=CC=CC=C2OC1=O.
What is the InChIKey of 3-Acetyl-2(3H)-benzoxazolone?
The InChIKey is KIIQPJPWSJBTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3.
What are the key properties of 3-Acetyl-2(3H)-benzoxazolone?
3-Acetyl-2(3H)-benzoxazolone has a molecular weight of 177.16 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Acetyl-2(3H)-benzoxazolone is sourced from PubChem (CID 32752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).