5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine

C11H13N — CID 170121343

IUPAC5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C(C(=C)CC)C1=C
InChIInChI=1S/C11H13N/c1-4-8(2)10-6-5-7-11(12)9(10)3/h5-7,12H,2-4H2,1H3/b12-11+
InChIKeyGDOQNAQQYKFHMW-VAWYXSNFSA-N
MW159.23 g/mol
LogP3.02
Rot. Bonds2

About 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine

5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine (PubChem CID 170121343) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
PubChem CID170121343
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C(C(=C)CC)C1=C
InChIInChI=1S/C11H13N/c1-4-8(2)10-6-5-7-11(12)9(10)3/h5-7,12H,2-4H2,1H3/b12-11+
InChIKeyGDOQNAQQYKFHMW-VAWYXSNFSA-N
XLogP3.02
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Methylenecyclohexa-2,4-dienimine
CID 10909510
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
Dibenzocycloheptenimin
CID 129628903
3-Ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 90894939
4-Ethyl-5-fluorohepta-4,6-dien-3-imine
CID 123295188
3-fluoro-4-methyl-6,7-dihydro-5H-naphthalen-1-imine
CID 126589577
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
(3E,5E)-3-ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 144000603
(6E)-6-ethylidene-5-fluoro-3-methylcyclohexa-2,4-dien-1-imine
CID 144524442

Frequently Asked Questions

What is the IUPAC name of 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
The IUPAC name of 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine (CID 170121343) is 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
The canonical SMILES for 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC=C(C(=C)CC)C1=C.
What is the InChIKey of 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
The InChIKey is GDOQNAQQYKFHMW-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H13N/c1-4-8(2)10-6-5-7-11(12)9(10)3/h5-7,12H,2-4H2,1H3/b12-11+.
What are the key properties of 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine?
5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine has a molecular weight of 159.23 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 170121343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).