3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid

C16H12ClNO5 — CID 166333409

IUPAC3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid
SMILESCC1Oc2ccc(-c3cc(Cl)c(O)c(C(=O)O)c3)cc2NC1=O
InChIInChI=1S/C16H12ClNO5/c1-7-15(20)18-12-6-8(2-3-13(12)23-7)9-4-10(16(21)22)14(19)11(17)5-9/h2-7,19H,1H3,(H,18,20)(H,21,22)
InChIKeyWQXKMVYJIWGXOB-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.13
Rot. Bonds2

About 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid

3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid (PubChem CID 166333409) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid
PubChem CID166333409
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid
SMILESCC1Oc2ccc(-c3cc(Cl)c(O)c(C(=O)O)c3)cc2NC1=O
InChIInChI=1S/C16H12ClNO5/c1-7-15(20)18-12-6-8(2-3-13(12)23-7)9-4-10(16(21)22)14(19)11(17)5-9/h2-7,19H,1H3,(H,18,20)(H,21,22)
InChIKeyWQXKMVYJIWGXOB-UHFFFAOYSA-N
XLogP3.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 117001112
5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid
CID 82371313
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
N-benzyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 66716785
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid
CID 167979936

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid?
The IUPAC name of 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid (CID 166333409) is 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid.
What is the SMILES notation for 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid?
The canonical SMILES for 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid is CC1Oc2ccc(-c3cc(Cl)c(O)c(C(=O)O)c3)cc2NC1=O.
What is the InChIKey of 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid?
The InChIKey is WQXKMVYJIWGXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-7-15(20)18-12-6-8(2-3-13(12)23-7)9-4-10(16(21)22)14(19)11(17)5-9/h2-7,19H,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid?
3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid has a molecular weight of 333.73 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid is sourced from PubChem (CID 166333409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).