3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile

C12H11ClN4 — CID 90038423

IUPAC3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile
SMILESCC(C)Nc1nc2ccc(C#N)cc2nc1Cl
InChIInChI=1S/C12H11ClN4/c1-7(2)15-12-11(13)16-10-5-8(6-14)3-4-9(10)17-12/h3-5,7H,1-2H3,(H,15,17)
InChIKeyFLSUKDCXRLRUHU-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.98
Rot. Bonds2

About 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile

3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile (PubChem CID 90038423) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile
PubChem CID90038423
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile
SMILESCC(C)Nc1nc2ccc(C#N)cc2nc1Cl
InChIInChI=1S/C12H11ClN4/c1-7(2)15-12-11(13)16-10-5-8(6-14)3-4-9(10)17-12/h3-5,7H,1-2H3,(H,15,17)
InChIKeyFLSUKDCXRLRUHU-UHFFFAOYSA-N
XLogP2.98
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile (CID 90038423) is 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile is CC(C)Nc1nc2ccc(C#N)cc2nc1Cl.
What is the InChIKey of 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile?
The InChIKey is FLSUKDCXRLRUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-7(2)15-12-11(13)16-10-5-8(6-14)3-4-9(10)17-12/h3-5,7H,1-2H3,(H,15,17).
What are the key properties of 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile?
3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(propan-2-ylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).