2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine

C12H18N2 — CID 56977683

IUPAC2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(C(C)(C)CCC)=C1
InChIInChI=1S/C12H18N2/c1-4-7-12(2,3)10-8-9(13)5-6-11(10)14/h5-6,8,13-14H,4,7H2,1-3H3/b13-9+,14-11+
InChIKeyXIMVRJGACWVLPC-IJFRVEDASA-N
MW190.29 g/mol
LogP3.35
Rot. Bonds3

About 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine

2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 56977683) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID56977683
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(C(C)(C)CCC)=C1
InChIInChI=1S/C12H18N2/c1-4-7-12(2,3)10-8-9(13)5-6-11(10)14/h5-6,8,13-14H,4,7H2,1-3H3/b13-9+,14-11+
InChIKeyXIMVRJGACWVLPC-IJFRVEDASA-N
XLogP3.35
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine (CID 56977683) is 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(C(C)(C)CCC)=C1.
What is the InChIKey of 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is XIMVRJGACWVLPC-IJFRVEDASA-N. The full InChI is InChI=1S/C12H18N2/c1-4-7-12(2,3)10-8-9(13)5-6-11(10)14/h5-6,8,13-14H,4,7H2,1-3H3/b13-9+,14-11+.
What are the key properties of 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine?
2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 190.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 56977683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).