2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine

C12H17N — CID 143063104

IUPAC2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine
SMILESC=C/C=C(/CCC)C1=NC=CCC1
InChIInChI=1S/C12H17N/c1-3-7-11(8-4-2)12-9-5-6-10-13-12/h3,6-7,10H,1,4-5,8-9H2,2H3/b11-7-
InChIKeyXBBFFSMBYMHPTQ-XFFZJAGNSA-N
MW175.27 g/mol
LogP3.65
Rot. Bonds4

About 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine

2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine (PubChem CID 143063104) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine
PubChem CID143063104
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine
SMILESC=C/C=C(/CCC)C1=NC=CCC1
InChIInChI=1S/C12H17N/c1-3-7-11(8-4-2)12-9-5-6-10-13-12/h3,6-7,10H,1,4-5,8-9H2,2H3/b11-7-
InChIKeyXBBFFSMBYMHPTQ-XFFZJAGNSA-N
XLogP3.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine?
The IUPAC name of 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine (CID 143063104) is 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine.
What is the SMILES notation for 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine?
The canonical SMILES for 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine is C=C/C=C(/CCC)C1=NC=CCC1.
What is the InChIKey of 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine?
The InChIKey is XBBFFSMBYMHPTQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H17N/c1-3-7-11(8-4-2)12-9-5-6-10-13-12/h3,6-7,10H,1,4-5,8-9H2,2H3/b11-7-.
What are the key properties of 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine?
2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine has a molecular weight of 175.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-hepta-1,3-dien-4-yl]-3,4-dihydropyridine is sourced from PubChem (CID 143063104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).