2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile

C10H8N4 — CID 91541155

IUPAC2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile
SMILESC=c1ccc(=C(C#N)C#N)c(N)c1N
InChIInChI=1S/C10H8N4/c1-6-2-3-8(7(4-11)5-12)10(14)9(6)13/h2-3H,1,13-14H2
InChIKeyZCKXJEYDTMBYBO-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.54
Rot. Bonds

About 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile

2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile (PubChem CID 91541155) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile
PubChem CID91541155
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile
SMILESC=c1ccc(=C(C#N)C#N)c(N)c1N
InChIInChI=1S/C10H8N4/c1-6-2-3-8(7(4-11)5-12)10(14)9(6)13/h2-3H,1,13-14H2
InChIKeyZCKXJEYDTMBYBO-UHFFFAOYSA-N
XLogP-0.54
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile (CID 91541155) is 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile is C=c1ccc(=C(C#N)C#N)c(N)c1N.
What is the InChIKey of 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The InChIKey is ZCKXJEYDTMBYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c1-6-2-3-8(7(4-11)5-12)10(14)9(6)13/h2-3H,1,13-14H2.
What are the key properties of 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile?
2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile has a molecular weight of 184.20 g/mol, XLogP of -0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diamino-4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedinitrile is sourced from PubChem (CID 91541155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).