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

C9H6N4 — CID 21218269

IUPAC2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile
SMILES[H]/N=C1\C=C(C#N)/C(=N\[H])C(C#N)=C1C
InChIInChI=1S/C9H6N4/c1-5-7(4-11)9(13)6(3-10)2-8(5)12/h2,12-13H,1H3/b12-8+,13-9+
InChIKeyCVGZUHSYSLUBMS-QHKWOANTSA-N
MW170.18 g/mol
LogP1.33
Rot. Bonds

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

2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile (PubChem CID 21218269) has the molecular formula C9H6N4 and a molecular weight of 170.18 g/mol. Its IUPAC name is 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile
PubChem CID21218269
Molecular FormulaC9H6N4
Molecular Weight170.18 g/mol
Exact Mass170.06
IUPAC Name2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile
SMILES[H]/N=C1\C=C(C#N)/C(=N\[H])C(C#N)=C1C
InChIInChI=1S/C9H6N4/c1-5-7(4-11)9(13)6(3-10)2-8(5)12/h2,12-13H,1H3/b12-8+,13-9+
InChIKeyCVGZUHSYSLUBMS-QHKWOANTSA-N
XLogP1.33
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.33
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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Related Compounds

3,6-Diimino-4,5-dimethylcyclohexa-1,4-diene-1,2-dicarbonitrile
CID 123556355
4-Bromo-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile
CID 21218265
3,6-Diimino-2,5-dimethylcyclohexa-1,4-diene-1,4-dicarbonitrile
CID 21218268
3,6-Diiminocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 21218270
4-Chloro-2,5-diiminocyclohexa-3,6-diene-1,3-dicarbonitrile
CID 21218273
3,6-Diiminocyclohexa-1,4-diene-1-carbonitrile
CID 90003161
4-Ethenylidene-6-iminocyclohexene-1-carbonitrile
CID 91039047
(E)-2-ethanimidoylbut-2-enenitrile
CID 118615628
(E)-2-ethanimidoylpent-2-enenitrile
CID 123542289
3-Imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
CID 123602743
(2E)-2-ethylidene-3-iminopent-4-enenitrile
CID 123998682
4,5-Diiminocyclohexa-2,6-diene-1,2-dicarbonitrile
CID 143982974

Frequently Asked Questions

What is the IUPAC name of 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile?
The IUPAC name of 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile (CID 21218269) is 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile is [H]/N=C1\C=C(C#N)/C(=N\[H])C(C#N)=C1C.
What is the InChIKey of 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile?
The InChIKey is CVGZUHSYSLUBMS-QHKWOANTSA-N. The full InChI is InChI=1S/C9H6N4/c1-5-7(4-11)9(13)6(3-10)2-8(5)12/h2,12-13H,1H3/b12-8+,13-9+.
What are the key properties of 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile?
2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile has a molecular weight of 170.18 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile is sourced from PubChem (CID 21218269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).