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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Related Compounds

2-(2-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 50991308
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157267531
2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 70665292
sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
CID 161392371
3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
(3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 158870063
sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
CID 158584817
3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)
CID 91866629
2,3-dichloro-N-propan-2-ylquinoxaline-6-carboxamide
CID 15158271
2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid
CID 70664881
2-methoxy-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid
CID 138525691
3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
CID 88924897

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).