2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine

C15H17N3 — CID 143303220

IUPAC2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine
SMILES[H]/N=C(\C=C\C1=CN=CCC1)C1=CC=CC2CC12N
InChIInChI=1S/C15H17N3/c16-14(7-6-11-3-2-8-18-10-11)13-5-1-4-12-9-15(12,13)17/h1,4-8,10,12,16H,2-3,9,17H2/b7-6+,16-14+
InChIKeySVRKOKARGQLBKM-DBSWOVOKSA-N
MW239.32 g/mol
LogP2.52
Rot. Bonds3

About 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine

2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine (PubChem CID 143303220) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine.

Molecular Properties

Compound Name2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine
PubChem CID143303220
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine
SMILES[H]/N=C(\C=C\C1=CN=CCC1)C1=CC=CC2CC12N
InChIInChI=1S/C15H17N3/c16-14(7-6-11-3-2-8-18-10-11)13-5-1-4-12-9-15(12,13)17/h1,4-8,10,12,16H,2-3,9,17H2/b7-6+,16-14+
InChIKeySVRKOKARGQLBKM-DBSWOVOKSA-N
XLogP2.52
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2-Dihydropyridin-5-yl)-6-(2,3-dihydropyridin-2-yl)-2,5-dihydropyridine
CID 141002609
7a,8-Dihydrocyclopropa[i][1,6]naphthyridine
CID 142246483
2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine;molecular hydrogen
CID 143303219
N-[(1E)-2-(1-ethyl-2-azabicyclo[4.1.0]hepta-2,4-dien-4-yl)buta-1,3-dienyl]methanimine
CID 144192293

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine?
The IUPAC name of 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine (CID 143303220) is 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine.
What is the SMILES notation for 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine?
The canonical SMILES for 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine is [H]/N=C(\C=C\C1=CN=CCC1)C1=CC=CC2CC12N.
What is the InChIKey of 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine?
The InChIKey is SVRKOKARGQLBKM-DBSWOVOKSA-N. The full InChI is InChI=1S/C15H17N3/c16-14(7-6-11-3-2-8-18-10-11)13-5-1-4-12-9-15(12,13)17/h1,4-8,10,12,16H,2-3,9,17H2/b7-6+,16-14+.
What are the key properties of 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine?
2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine has a molecular weight of 239.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3,4-dihydropyridin-5-yl)prop-2-enimidoyl]bicyclo[4.1.0]hepta-2,4-dien-1-amine is sourced from PubChem (CID 143303220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).