2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile

C9H5ClN4 — CID 21218274

IUPAC2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile
SMILES[H]/N=C1\C(Cl)=C(C#N)/C(=N/[H])C(C)=C1C#N
InChIInChI=1S/C9H5ClN4/c1-4-5(2-11)9(14)7(10)6(3-12)8(4)13/h13-14H,1H3/b13-8+,14-9-
InChIKeyZMCDTIALEVSYGE-MGDWIPCISA-N
MW204.62 g/mol
LogP1.90
Rot. Bonds

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

2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile (PubChem CID 21218274) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile
PubChem CID21218274
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile
SMILES[H]/N=C1\C(Cl)=C(C#N)/C(=N/[H])C(C)=C1C#N
InChIInChI=1S/C9H5ClN4/c1-4-5(2-11)9(14)7(10)6(3-12)8(4)13/h13-14H,1H3/b13-8+,14-9-
InChIKeyZMCDTIALEVSYGE-MGDWIPCISA-N
XLogP1.90
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 51.90
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 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
The IUPAC name of 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile (CID 21218274) is 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile.
What is the SMILES notation for 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
The canonical SMILES for 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile is [H]/N=C1\C(Cl)=C(C#N)/C(=N/[H])C(C)=C1C#N.
What is the InChIKey of 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
The InChIKey is ZMCDTIALEVSYGE-MGDWIPCISA-N. The full InChI is InChI=1S/C9H5ClN4/c1-4-5(2-11)9(14)7(10)6(3-12)8(4)13/h13-14H,1H3/b13-8+,14-9-.
What are the key properties of 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile has a molecular weight of 204.62 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile is sourced from PubChem (CID 21218274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).