2-prop-2-enyl-1H-1,3-diazepine

C8H10N2 — CID 69249614

IUPAC2-prop-2-enyl-1H-1,3-diazepine
SMILESC=CCC1=NC=CC=CN1
InChIInChI=1S/C8H10N2/c1-2-5-8-9-6-3-4-7-10-8/h2-4,6-7H,1,5H2,(H,9,10)
InChIKeyAMVHTKVXHGBPQE-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.59
Rot. Bonds2

About 2-prop-2-enyl-1H-1,3-diazepine

2-prop-2-enyl-1H-1,3-diazepine (PubChem CID 69249614) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-prop-2-enyl-1H-1,3-diazepine.

Molecular Properties

Compound Name2-prop-2-enyl-1H-1,3-diazepine
PubChem CID69249614
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name2-prop-2-enyl-1H-1,3-diazepine
SMILESC=CCC1=NC=CC=CN1
InChIInChI=1S/C8H10N2/c1-2-5-8-9-6-3-4-7-10-8/h2-4,6-7H,1,5H2,(H,9,10)
InChIKeyAMVHTKVXHGBPQE-UHFFFAOYSA-N
XLogP1.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.59
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-2-enyl-1H-1,3-diazepine?
The IUPAC name of 2-prop-2-enyl-1H-1,3-diazepine (CID 69249614) is 2-prop-2-enyl-1H-1,3-diazepine.
What is the SMILES notation for 2-prop-2-enyl-1H-1,3-diazepine?
The canonical SMILES for 2-prop-2-enyl-1H-1,3-diazepine is C=CCC1=NC=CC=CN1.
What is the InChIKey of 2-prop-2-enyl-1H-1,3-diazepine?
The InChIKey is AMVHTKVXHGBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-5-8-9-6-3-4-7-10-8/h2-4,6-7H,1,5H2,(H,9,10).
What are the key properties of 2-prop-2-enyl-1H-1,3-diazepine?
2-prop-2-enyl-1H-1,3-diazepine has a molecular weight of 134.18 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1H-1,3-diazepine is sourced from PubChem (CID 69249614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).