2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine

C12H16N2 — CID 69190251

IUPAC2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine
SMILESC=C(C)C1CCC2=C(C=CN=CC2)N1
InChIInChI=1S/C12H16N2/c1-9(2)11-4-3-10-5-7-13-8-6-12(10)14-11/h6-8,11,14H,1,3-5H2,2H3
InChIKeyJPDNRFXRXLKETL-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.56
Rot. Bonds1

About 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine

2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine (PubChem CID 69190251) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine.

Molecular Properties

Compound Name2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine
PubChem CID69190251
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine
SMILESC=C(C)C1CCC2=C(C=CN=CC2)N1
InChIInChI=1S/C12H16N2/c1-9(2)11-4-3-10-5-7-13-8-6-12(10)14-11/h6-8,11,14H,1,3-5H2,2H3
InChIKeyJPDNRFXRXLKETL-UHFFFAOYSA-N
XLogP2.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine?
The IUPAC name of 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine (CID 69190251) is 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine.
What is the SMILES notation for 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine?
The canonical SMILES for 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine is C=C(C)C1CCC2=C(C=CN=CC2)N1.
What is the InChIKey of 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine?
The InChIKey is JPDNRFXRXLKETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)11-4-3-10-5-7-13-8-6-12(10)14-11/h6-8,11,14H,1,3-5H2,2H3.
What are the key properties of 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine?
2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine has a molecular weight of 188.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine is sourced from PubChem (CID 69190251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).