2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C13H14ClN3O2 — CID 86670556

IUPAC2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7(2)17(3)12-11(14)15-9-5-4-8(13(18)19)6-10(9)16-12/h4-7H,1-3H3,(H,18,19)
InChIKeyCUPLLONAMLCFKB-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.83
Rot. Bonds3

About 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 86670556) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID86670556
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7(2)17(3)12-11(14)15-9-5-4-8(13(18)19)6-10(9)16-12/h4-7H,1-3H3,(H,18,19)
InChIKeyCUPLLONAMLCFKB-UHFFFAOYSA-N
XLogP2.83
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 86670556) is 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1Cl.
What is the InChIKey of 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is CUPLLONAMLCFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-7(2)17(3)12-11(14)15-9-5-4-8(13(18)19)6-10(9)16-12/h4-7H,1-3H3,(H,18,19).
What are the key properties of 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 279.73 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 86670556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).