2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid

C18H17N3O2 — CID 50992113

IUPAC2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid
SMILESCC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-11(2)19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18(22)23)10-15(14)21-17/h3-11H,1-2H3,(H,19,21)(H,22,23)
InChIKeyTWTQQTMBJLBKKS-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.82
Rot. Bonds4

About 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid

2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid (PubChem CID 50992113) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid
PubChem CID50992113
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid
SMILESCC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-11(2)19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18(22)23)10-15(14)21-17/h3-11H,1-2H3,(H,19,21)(H,22,23)
InChIKeyTWTQQTMBJLBKKS-UHFFFAOYSA-N
XLogP3.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid (CID 50992113) is 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid is CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid?
The InChIKey is TWTQQTMBJLBKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11(2)19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18(22)23)10-15(14)21-17/h3-11H,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid?
2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).