4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid

C9H6ClNO4 — CID 83892966

IUPAC4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCn1c(=O)oc2cc(C(=O)O)cc(Cl)c21
InChIInChI=1S/C9H6ClNO4/c1-11-7-5(10)2-4(8(12)13)3-6(7)15-9(11)14/h2-3H,1H3,(H,12,13)
InChIKeyHZANBATUZXHAPI-UHFFFAOYSA-N
MW227.60 g/mol
LogP1.48
Rot. Bonds1

About 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid

4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid (PubChem CID 83892966) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
PubChem CID83892966
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCn1c(=O)oc2cc(C(=O)O)cc(Cl)c21
InChIInChI=1S/C9H6ClNO4/c1-11-7-5(10)2-4(8(12)13)3-6(7)15-9(11)14/h2-3H,1H3,(H,12,13)
InChIKeyHZANBATUZXHAPI-UHFFFAOYSA-N
XLogP1.48
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-methyl-1,3-benzoxazol-2-one
CID 13075595
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528
2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 117275588
7-chloro-1-methylindazole-5-carboxylic acid
CID 83885208
1-methyl-2,4-dioxo-3,1-benzoxazine-7-carboxylic acid
CID 130298853
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82231480
N-(3-chloro-4-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683329
3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]benzoic acid
CID 66697125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid (CID 83892966) is 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid is Cn1c(=O)oc2cc(C(=O)O)cc(Cl)c21.
What is the InChIKey of 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is HZANBATUZXHAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c1-11-7-5(10)2-4(8(12)13)3-6(7)15-9(11)14/h2-3H,1H3,(H,12,13).
What are the key properties of 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 227.60 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 83892966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).