1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane

C12H17N — CID 143290484

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/C)C12CNCC1C2
InChIInChI=1S/C12H17N/c1-3-5-10(6-4-2)12-7-11(12)8-13-9-12/h3-6,11,13H,1,7-9H2,2H3/b6-4-,10-5+
InChIKeyKUORZHLVTCLZSM-KNVSICBPSA-N
MW175.27 g/mol
LogP2.28
Rot. Bonds3

About 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 143290484) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID143290484
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/C)C12CNCC1C2
InChIInChI=1S/C12H17N/c1-3-5-10(6-4-2)12-7-11(12)8-13-9-12/h3-6,11,13H,1,7-9H2,2H3/b6-4-,10-5+
InChIKeyKUORZHLVTCLZSM-KNVSICBPSA-N
XLogP2.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
CID 88999694
(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 135291097
(1S,5R)-1-[(3Z,5Z)-5-chloro-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane
CID 135292670
(1S,5R)-1-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 137539808
1-(3-Chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 143400600
(5S)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 152859981
3-(6-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 154434228
1-[4-(1,1-Difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 162552408
(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 163987139
(3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole
CID 139250163
4-(3-Fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3,4-dimethylpiperidine
CID 141801275
(5,6-Dimethyl-5-pyrrolidin-3-ylcyclohexa-1,3-dien-1-yl)methanamine
CID 19755352

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane (CID 143290484) is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane is C=C/C=C(\C=C/C)C12CNCC1C2.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is KUORZHLVTCLZSM-KNVSICBPSA-N. The full InChI is InChI=1S/C12H17N/c1-3-5-10(6-4-2)12-7-11(12)8-13-9-12/h3-6,11,13H,1,7-9H2,2H3/b6-4-,10-5+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane?
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 175.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143290484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).