4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile

C8H3ClN4 — CID 21218273

IUPAC4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile
SMILES[H]/N=C1\C=C(C#N)/C(=N\[H])C(C#N)=C1Cl
InChIInChI=1S/C8H3ClN4/c9-7-5(3-11)8(13)4(2-10)1-6(7)12/h1,12-13H/b12-6+,13-8+
InChIKeyUWWJVDZAEPZNPQ-XTUZQTQMSA-N
MW190.59 g/mol
LogP1.51
Rot. Bonds

About 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile

4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile (PubChem CID 21218273) has the molecular formula C8H3ClN4 and a molecular weight of 190.59 g/mol. Its IUPAC name is 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile
PubChem CID21218273
Molecular FormulaC8H3ClN4
Molecular Weight190.59 g/mol
Exact Mass190.00
IUPAC Name4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile
SMILES[H]/N=C1\C=C(C#N)/C(=N\[H])C(C#N)=C1Cl
InChIInChI=1S/C8H3ClN4/c9-7-5(3-11)8(13)4(2-10)1-6(7)12/h1,12-13H/b12-6+,13-8+
InChIKeyUWWJVDZAEPZNPQ-XTUZQTQMSA-N
XLogP1.51
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.59
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile?
The IUPAC name of 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile (CID 21218273) is 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile.
What is the SMILES notation for 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile?
The canonical SMILES for 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile is [H]/N=C1\C=C(C#N)/C(=N\[H])C(C#N)=C1Cl.
What is the InChIKey of 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile?
The InChIKey is UWWJVDZAEPZNPQ-XTUZQTQMSA-N. The full InChI is InChI=1S/C8H3ClN4/c9-7-5(3-11)8(13)4(2-10)1-6(7)12/h1,12-13H/b12-6+,13-8+.
What are the key properties of 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile?
4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile has a molecular weight of 190.59 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile is sourced from PubChem (CID 21218273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).