3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile

C11H12N4 — CID 133064458

IUPAC3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile
SMILESCc1ccc(/C=N/C(C#N)=C(N)N)cc1
InChIInChI=1S/C11H12N4/c1-8-2-4-9(5-3-8)7-15-10(6-12)11(13)14/h2-5,7H,13-14H2,1H3/b15-7+
InChIKeyGHIFTGLDUGWZNP-VIZOYTHASA-N
MW200.24 g/mol
LogP1.02
Rot. Bonds2

About 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile

3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile (PubChem CID 133064458) has the molecular formula C11H12N4 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile.

Molecular Properties

Compound Name3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile
PubChem CID133064458
Molecular FormulaC11H12N4
Molecular Weight200.24 g/mol
Exact Mass200.11
IUPAC Name3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile
SMILESCc1ccc(/C=N/C(C#N)=C(N)N)cc1
InChIInChI=1S/C11H12N4/c1-8-2-4-9(5-3-8)7-15-10(6-12)11(13)14/h2-5,7H,13-14H2,1H3/b15-7+
InChIKeyGHIFTGLDUGWZNP-VIZOYTHASA-N
XLogP1.02
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
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 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
The IUPAC name of 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile (CID 133064458) is 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile.
What is the SMILES notation for 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
The canonical SMILES for 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile is Cc1ccc(/C=N/C(C#N)=C(N)N)cc1.
What is the InChIKey of 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
The InChIKey is GHIFTGLDUGWZNP-VIZOYTHASA-N. The full InChI is InChI=1S/C11H12N4/c1-8-2-4-9(5-3-8)7-15-10(6-12)11(13)14/h2-5,7H,13-14H2,1H3/b15-7+.
What are the key properties of 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile?
3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile has a molecular weight of 200.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(4-methylphenyl)methylideneamino]prop-2-enenitrile is sourced from PubChem (CID 133064458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).