2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide

C12H8N4 — CID 102271467

IUPAC2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide
SMILESCc1ccc(/N=C(\C#N)C(=C=N)C#N)cc1
InChIInChI=1S/C12H8N4/c1-9-2-4-11(5-3-9)16-12(8-15)10(6-13)7-14/h2-5,13H,1H3/b16-12+
InChIKeyTXFRTTVLXDXVPW-FOWTUZBSSA-N
MW208.22 g/mol
LogP2.29
Rot. Bonds2

About 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide

2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide (PubChem CID 102271467) has the molecular formula C12H8N4 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide.

Molecular Properties

Compound Name2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide
PubChem CID102271467
Molecular FormulaC12H8N4
Molecular Weight208.22 g/mol
Exact Mass208.07
IUPAC Name2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide
SMILESCc1ccc(/N=C(\C#N)C(=C=N)C#N)cc1
InChIInChI=1S/C12H8N4/c1-9-2-4-11(5-3-9)16-12(8-15)10(6-13)7-14/h2-5,13H,1H3/b16-12+
InChIKeyTXFRTTVLXDXVPW-FOWTUZBSSA-N
XLogP2.29
TPSA83.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide?
The IUPAC name of 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide (CID 102271467) is 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide.
What is the SMILES notation for 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide?
The canonical SMILES for 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide is Cc1ccc(/N=C(\C#N)C(=C=N)C#N)cc1.
What is the InChIKey of 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide?
The InChIKey is TXFRTTVLXDXVPW-FOWTUZBSSA-N. The full InChI is InChI=1S/C12H8N4/c1-9-2-4-11(5-3-9)16-12(8-15)10(6-13)7-14/h2-5,13H,1H3/b16-12+.
What are the key properties of 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide?
2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide has a molecular weight of 208.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-imino-N-(4-methylphenyl)prop-2-enimidoyl cyanide is sourced from PubChem (CID 102271467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).