6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid

C11H10ClNO4 — CID 14771575

IUPAC6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
SMILESCCC1Oc2c(cc(Cl)cc2C(=O)O)NC1=O
InChIInChI=1S/C11H10ClNO4/c1-2-8-10(14)13-7-4-5(12)3-6(11(15)16)9(7)17-8/h3-4,8H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyGWHWHWUREDDAMH-UHFFFAOYSA-N
MW255.66 g/mol
LogP2.15
Rot. Bonds2

About 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid

6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid (PubChem CID 14771575) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
PubChem CID14771575
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
SMILESCCC1Oc2c(cc(Cl)cc2C(=O)O)NC1=O
InChIInChI=1S/C11H10ClNO4/c1-2-8-10(14)13-7-4-5(12)3-6(11(15)16)9(7)17-8/h3-4,8H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyGWHWHWUREDDAMH-UHFFFAOYSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid (CID 14771575) is 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid is CCC1Oc2c(cc(Cl)cc2C(=O)O)NC1=O.
What is the InChIKey of 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is GWHWHWUREDDAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-2-8-10(14)13-7-4-5(12)3-6(11(15)16)9(7)17-8/h3-4,8H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid?
6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 255.66 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 14771575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).