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

C13H15N3O2 — CID 117007038

IUPAC4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
SMILESCOCCCN1CC(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O2/c1-18-6-2-5-16-9-13(17)15-11-4-3-10(8-14)7-12(11)16/h3-4,7H,2,5-6,9H2,1H3,(H,15,17)
InChIKeyJZIPMFAFGRIZGJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.35
Rot. Bonds4

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

4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 117007038) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
PubChem CID117007038
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
SMILESCOCCCN1CC(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O2/c1-18-6-2-5-16-9-13(17)15-11-4-3-10(8-14)7-12(11)16/h3-4,7H,2,5-6,9H2,1H3,(H,15,17)
InChIKeyJZIPMFAFGRIZGJ-UHFFFAOYSA-N
XLogP1.35
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile (CID 117007038) is 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile is COCCCN1CC(=O)Nc2ccc(C#N)cc21.
What is the InChIKey of 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
The InChIKey is JZIPMFAFGRIZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-6-2-5-16-9-13(17)15-11-4-3-10(8-14)7-12(11)16/h3-4,7H,2,5-6,9H2,1H3,(H,15,17).
What are the key properties of 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile?
4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 117007038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).