4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile

C12H14N4O — CID 117031319

IUPAC4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(CCCN)CC(=O)N2
InChIInChI=1S/C12H14N4O/c13-4-1-5-16-8-12(17)15-10-3-2-9(7-14)6-11(10)16/h2-3,6H,1,4-5,8,13H2,(H,15,17)
InChIKeyABGUGRMMNVOHRQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.67
Rot. Bonds3

About 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile

4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 117031319) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
PubChem CID117031319
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(CCCN)CC(=O)N2
InChIInChI=1S/C12H14N4O/c13-4-1-5-16-8-12(17)15-10-3-2-9(7-14)6-11(10)16/h2-3,6H,1,4-5,8,13H2,(H,15,17)
InChIKeyABGUGRMMNVOHRQ-UHFFFAOYSA-N
XLogP0.67
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile (CID 117031319) is 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile is N#Cc1ccc2c(c1)N(CCCN)CC(=O)N2.
What is the InChIKey of 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
The InChIKey is ABGUGRMMNVOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-4-1-5-16-8-12(17)15-10-3-2-9(7-14)6-11(10)16/h2-3,6H,1,4-5,8,13H2,(H,15,17).
What are the key properties of 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 117031319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).