heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile

C14H22N4 — CID 168893724

IUPACheptane;2-imino-1-methanimidoylpyridine-4-carbonitrile
SMILESCCCCCCC.[H]/N=C/n1ccc(C#N)c/c1=N\[H]
InChIInChI=1S/C7H6N4.C7H16/c8-4-6-1-2-11(5-9)7(10)3-6;1-3-5-7-6-4-2/h1-3,5,9-10H;3-7H2,1-2H3/b9-5+,10-7+;
InChIKeyLOGIXUAAFHMZHK-QYVYXNNQSA-N
MW246.36 g/mol
LogP3.27
Rot. Bonds5

About heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile

heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile (PubChem CID 168893724) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile.

Molecular Properties

Compound Nameheptane;2-imino-1-methanimidoylpyridine-4-carbonitrile
PubChem CID168893724
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Nameheptane;2-imino-1-methanimidoylpyridine-4-carbonitrile
SMILESCCCCCCC.[H]/N=C/n1ccc(C#N)c/c1=N\[H]
InChIInChI=1S/C7H6N4.C7H16/c8-4-6-1-2-11(5-9)7(10)3-6;1-3-5-7-6-4-2/h1-3,5,9-10H;3-7H2,1-2H3/b9-5+,10-7+;
InChIKeyLOGIXUAAFHMZHK-QYVYXNNQSA-N
XLogP3.27
TPSA76.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-imino-1-[(Z)-prop-1-enyl]pyridine-4-carbonitrile
CID 117969718
Cyclohexane;4-ethenyl-1-methanimidoylpyridin-2-imine
CID 168894267
2-Imino-1-methanimidoylpyridine-4-carbonitrile
CID 168893725
1-Methanimidoyl-4-pentylpyridin-2-imine
CID 168894331

Frequently Asked Questions

What is the IUPAC name of heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile?
The IUPAC name of heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile (CID 168893724) is heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile.
What is the SMILES notation for heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile?
The canonical SMILES for heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile is CCCCCCC.[H]/N=C/n1ccc(C#N)c/c1=N\[H].
What is the InChIKey of heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile?
The InChIKey is LOGIXUAAFHMZHK-QYVYXNNQSA-N. The full InChI is InChI=1S/C7H6N4.C7H16/c8-4-6-1-2-11(5-9)7(10)3-6;1-3-5-7-6-4-2/h1-3,5,9-10H;3-7H2,1-2H3/b9-5+,10-7+;.
What are the key properties of heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile?
heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile has a molecular weight of 246.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;2-imino-1-methanimidoylpyridine-4-carbonitrile is sourced from PubChem (CID 168893724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).