3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine

C9H12N2 — CID 89231732

IUPAC3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(CC)\C1=N/C
InChIInChI=1S/C9H12N2/c1-3-7-5-4-6-8(10)9(7)11-2/h4-6,10H,3H2,1-2H3/b10-8+,11-9+
InChIKeyBGUUBNFXEAWQJA-GFULKKFKSA-N
MW148.21 g/mol
LogP1.98
Rot. Bonds1

About 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine

3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 89231732) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID89231732
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(CC)\C1=N/C
InChIInChI=1S/C9H12N2/c1-3-7-5-4-6-8(10)9(7)11-2/h4-6,10H,3H2,1-2H3/b10-8+,11-9+
InChIKeyBGUUBNFXEAWQJA-GFULKKFKSA-N
XLogP1.98
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine (CID 89231732) is 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC=C(CC)\C1=N/C.
What is the InChIKey of 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is BGUUBNFXEAWQJA-GFULKKFKSA-N. The full InChI is InChI=1S/C9H12N2/c1-3-7-5-4-6-8(10)9(7)11-2/h4-6,10H,3H2,1-2H3/b10-8+,11-9+.
What are the key properties of 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 148.21 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-N-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89231732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).