3-[(quinoxalin-6-ylamino)methyl]benzonitrile

C16H12N4 — CID 60942879

IUPAC3-[(quinoxalin-6-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc3nccnc3c2)c1
InChIInChI=1S/C16H12N4/c17-10-12-2-1-3-13(8-12)11-20-14-4-5-15-16(9-14)19-7-6-18-15/h1-9,20H,11H2
InChIKeyXFZCVXGBPNYCDQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.11
Rot. Bonds3

About 3-[(quinoxalin-6-ylamino)methyl]benzonitrile

3-[(quinoxalin-6-ylamino)methyl]benzonitrile (PubChem CID 60942879) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[(quinoxalin-6-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(quinoxalin-6-ylamino)methyl]benzonitrile
PubChem CID60942879
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-[(quinoxalin-6-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc3nccnc3c2)c1
InChIInChI=1S/C16H12N4/c17-10-12-2-1-3-13(8-12)11-20-14-4-5-15-16(9-14)19-7-6-18-15/h1-9,20H,11H2
InChIKeyXFZCVXGBPNYCDQ-UHFFFAOYSA-N
XLogP3.11
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
3-[(3-cyanoanilino)methyl]benzamide
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3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
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3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-[(3-propoxyanilino)methyl]benzonitrile
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3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
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2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(quinoxalin-6-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(quinoxalin-6-ylamino)methyl]benzonitrile (CID 60942879) is 3-[(quinoxalin-6-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(quinoxalin-6-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(quinoxalin-6-ylamino)methyl]benzonitrile is N#Cc1cccc(CNc2ccc3nccnc3c2)c1.
What is the InChIKey of 3-[(quinoxalin-6-ylamino)methyl]benzonitrile?
The InChIKey is XFZCVXGBPNYCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-10-12-2-1-3-13(8-12)11-20-14-4-5-15-16(9-14)19-7-6-18-15/h1-9,20H,11H2.
What are the key properties of 3-[(quinoxalin-6-ylamino)methyl]benzonitrile?
3-[(quinoxalin-6-ylamino)methyl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(quinoxalin-6-ylamino)methyl]benzonitrile is sourced from PubChem (CID 60942879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).