4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid

C13H15N3O2 — CID 117031643

IUPAC4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
SMILESN#Cc1ccc2c(c1)NCCN2CCCC(=O)O
InChIInChI=1S/C13H15N3O2/c14-9-10-3-4-12-11(8-10)15-5-7-16(12)6-1-2-13(17)18/h3-4,8,15H,1-2,5-7H2,(H,17,18)
InChIKeyWOWKVCFMTMKUED-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.65
Rot. Bonds4

About 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid

4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid (PubChem CID 117031643) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
PubChem CID117031643
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
SMILESN#Cc1ccc2c(c1)NCCN2CCCC(=O)O
InChIInChI=1S/C13H15N3O2/c14-9-10-3-4-12-11(8-10)15-5-7-16(12)6-1-2-13(17)18/h3-4,8,15H,1-2,5-7H2,(H,17,18)
InChIKeyWOWKVCFMTMKUED-UHFFFAOYSA-N
XLogP1.65
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031652
1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031662
4-(3-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carbonitrile
CID 117031414
1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031262
1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031268
3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641869
5-oxo-8-(2-oxoimidazolidin-1-yl)octanoic acid
CID 159700421
1-(2-hydroxyethyl)-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 117031491
1-[3-(dimethylamino)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carbonitrile
CID 117007172
1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 83644029
1-piperidin-4-yl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031626
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid?
The IUPAC name of 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid (CID 117031643) is 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid.
What is the SMILES notation for 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid?
The canonical SMILES for 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid is N#Cc1ccc2c(c1)NCCN2CCCC(=O)O.
What is the InChIKey of 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid?
The InChIKey is WOWKVCFMTMKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-9-10-3-4-12-11(8-10)15-5-7-16(12)6-1-2-13(17)18/h3-4,8,15H,1-2,5-7H2,(H,17,18).
What are the key properties of 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid?
4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid is sourced from PubChem (CID 117031643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).