4-imino-6H-heptalene-3-carbonitrile

C13H10N2 — CID 123892821

IUPAC4-imino-6H-heptalene-3-carbonitrile
SMILES[H]/N=c1\cc2c(ccc1C#N)C=CC=CC2
InChIInChI=1S/C13H10N2/c14-9-12-7-6-10-4-2-1-3-5-11(10)8-13(12)15/h1-4,6-8,15H,5H2/b15-13+
InChIKeyHYYWTOFZUHVUFQ-FYWRMAATSA-N
MW194.24 g/mol
LogP2.16
Rot. Bonds

About 4-imino-6H-heptalene-3-carbonitrile

4-imino-6H-heptalene-3-carbonitrile (PubChem CID 123892821) has the molecular formula C13H10N2 and a molecular weight of 194.24 g/mol. Its IUPAC name is 4-imino-6H-heptalene-3-carbonitrile.

Molecular Properties

Compound Name4-imino-6H-heptalene-3-carbonitrile
PubChem CID123892821
Molecular FormulaC13H10N2
Molecular Weight194.24 g/mol
Exact Mass194.08
IUPAC Name4-imino-6H-heptalene-3-carbonitrile
SMILES[H]/N=c1\cc2c(ccc1C#N)C=CC=CC2
InChIInChI=1S/C13H10N2/c14-9-12-7-6-10-4-2-1-3-5-11(10)8-13(12)15/h1-4,6-8,15H,5H2/b15-13+
InChIKeyHYYWTOFZUHVUFQ-FYWRMAATSA-N
XLogP2.16
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-imino-6H-heptalene-3-carbonitrile?
The IUPAC name of 4-imino-6H-heptalene-3-carbonitrile (CID 123892821) is 4-imino-6H-heptalene-3-carbonitrile.
What is the SMILES notation for 4-imino-6H-heptalene-3-carbonitrile?
The canonical SMILES for 4-imino-6H-heptalene-3-carbonitrile is [H]/N=c1\cc2c(ccc1C#N)C=CC=CC2.
What is the InChIKey of 4-imino-6H-heptalene-3-carbonitrile?
The InChIKey is HYYWTOFZUHVUFQ-FYWRMAATSA-N. The full InChI is InChI=1S/C13H10N2/c14-9-12-7-6-10-4-2-1-3-5-11(10)8-13(12)15/h1-4,6-8,15H,5H2/b15-13+.
What are the key properties of 4-imino-6H-heptalene-3-carbonitrile?
4-imino-6H-heptalene-3-carbonitrile has a molecular weight of 194.24 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-6H-heptalene-3-carbonitrile is sourced from PubChem (CID 123892821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).