2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine

C12H17N — CID 163646953

IUPAC2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine
SMILESCC/C=C(/C1=NC=CCC1)C1CC1
InChIInChI=1S/C12H17N/c1-2-5-11(10-7-8-10)12-6-3-4-9-13-12/h4-5,9-10H,2-3,6-8H2,1H3/b11-5+
InChIKeyIJAVKNXVMMGANQ-VZUCSPMQSA-N
MW175.27 g/mol
LogP3.48
Rot. Bonds3

About 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine

2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine (PubChem CID 163646953) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine
PubChem CID163646953
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine
SMILESCC/C=C(/C1=NC=CCC1)C1CC1
InChIInChI=1S/C12H17N/c1-2-5-11(10-7-8-10)12-6-3-4-9-13-12/h4-5,9-10H,2-3,6-8H2,1H3/b11-5+
InChIKeyIJAVKNXVMMGANQ-VZUCSPMQSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine?
The IUPAC name of 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine (CID 163646953) is 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine.
What is the SMILES notation for 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine?
The canonical SMILES for 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine is CC/C=C(/C1=NC=CCC1)C1CC1.
What is the InChIKey of 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine?
The InChIKey is IJAVKNXVMMGANQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H17N/c1-2-5-11(10-7-8-10)12-6-3-4-9-13-12/h4-5,9-10H,2-3,6-8H2,1H3/b11-5+.
What are the key properties of 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine?
2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine has a molecular weight of 175.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-cyclopropylbut-1-enyl]-3,4-dihydropyridine is sourced from PubChem (CID 163646953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).