6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile

C9H9N3 — CID 166864990

IUPAC6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile
SMILESCC1C=C(N)C(C#N)=CC1C#N
InChIInChI=1S/C9H9N3/c1-6-2-9(12)8(5-11)3-7(6)4-10/h2-3,6-7H,12H2,1H3
InChIKeyOPIAVVGHGYIRIM-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.07
Rot. Bonds

About 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile

6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile (PubChem CID 166864990) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile
PubChem CID166864990
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile
SMILESCC1C=C(N)C(C#N)=CC1C#N
InChIInChI=1S/C9H9N3/c1-6-2-9(12)8(5-11)3-7(6)4-10/h2-3,6-7H,12H2,1H3
InChIKeyOPIAVVGHGYIRIM-UHFFFAOYSA-N
XLogP1.07
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The IUPAC name of 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile (CID 166864990) is 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile.
What is the SMILES notation for 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The canonical SMILES for 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile is CC1C=C(N)C(C#N)=CC1C#N.
What is the InChIKey of 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The InChIKey is OPIAVVGHGYIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-6-2-9(12)8(5-11)3-7(6)4-10/h2-3,6-7H,12H2,1H3.
What are the key properties of 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile is sourced from PubChem (CID 166864990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).