4-butylcyclohexa-3,5-diene-1,2-diimine

C10H14N2 — CID 142021394

IUPAC4-butylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(CCCC)=C\C1=N/[H]
InChIInChI=1S/C10H14N2/c1-2-3-4-8-5-6-9(11)10(12)7-8/h5-7,11-12H,2-4H2,1H3/b11-9+,12-10+
InChIKeyBWVLRSJBLOHOBD-WGDLNXRISA-N
MW162.24 g/mol
LogP2.71
Rot. Bonds3

About 4-butylcyclohexa-3,5-diene-1,2-diimine

4-butylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 142021394) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 4-butylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-butylcyclohexa-3,5-diene-1,2-diimine
PubChem CID142021394
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name4-butylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(CCCC)=C\C1=N/[H]
InChIInChI=1S/C10H14N2/c1-2-3-4-8-5-6-9(11)10(12)7-8/h5-7,11-12H,2-4H2,1H3/b11-9+,12-10+
InChIKeyBWVLRSJBLOHOBD-WGDLNXRISA-N
XLogP2.71
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
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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Related Compounds

6-Methylenecyclohexa-2,4-dienimine
CID 10909510
4-(4-Imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine
CID 10950233
Toluquinone diimine
CID 57641797
1-Ethyl-2-imino-3,5-cyclohexadiene
CID 85894878
(4-Propan-2-ylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 86016874
Cyclohex-4-ene-1,3-diimine
CID 101179917
Dibenzocycloheptenimin
CID 129628903
3-Ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 90894939
4-Ethyl-5-fluoroocta-4,6-diene-1,3-diimine
CID 123282351
4-Ethyl-5-fluorohepta-4,6-dien-3-imine
CID 123295188
4-Fluoro-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 134381223
4-Fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 138705960

Frequently Asked Questions

What is the IUPAC name of 4-butylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-butylcyclohexa-3,5-diene-1,2-diimine (CID 142021394) is 4-butylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-butylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-butylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(CCCC)=C\C1=N/[H].
What is the InChIKey of 4-butylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is BWVLRSJBLOHOBD-WGDLNXRISA-N. The full InChI is InChI=1S/C10H14N2/c1-2-3-4-8-5-6-9(11)10(12)7-8/h5-7,11-12H,2-4H2,1H3/b11-9+,12-10+.
What are the key properties of 4-butylcyclohexa-3,5-diene-1,2-diimine?
4-butylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 162.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 142021394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).