3-methyl-5-prop-1-ynyl-2H-azepine

C10H11N — CID 138509458

IUPAC3-methyl-5-prop-1-ynyl-2H-azepine
SMILESCC#CC1=CC=NCC(C)=C1
InChIInChI=1S/C10H11N/c1-3-4-10-5-6-11-8-9(2)7-10/h5-7H,8H2,1-2H3
InChIKeyZRSQGWOWBAMBGW-UHFFFAOYSA-N
MW145.20 g/mol
LogP1.97
Rot. Bonds

About 3-methyl-5-prop-1-ynyl-2H-azepine

3-methyl-5-prop-1-ynyl-2H-azepine (PubChem CID 138509458) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is 3-methyl-5-prop-1-ynyl-2H-azepine.

Molecular Properties

Compound Name3-methyl-5-prop-1-ynyl-2H-azepine
PubChem CID138509458
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name3-methyl-5-prop-1-ynyl-2H-azepine
SMILESCC#CC1=CC=NCC(C)=C1
InChIInChI=1S/C10H11N/c1-3-4-10-5-6-11-8-9(2)7-10/h5-7H,8H2,1-2H3
InChIKeyZRSQGWOWBAMBGW-UHFFFAOYSA-N
XLogP1.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-prop-1-ynyl-2H-azepine?
The IUPAC name of 3-methyl-5-prop-1-ynyl-2H-azepine (CID 138509458) is 3-methyl-5-prop-1-ynyl-2H-azepine.
What is the SMILES notation for 3-methyl-5-prop-1-ynyl-2H-azepine?
The canonical SMILES for 3-methyl-5-prop-1-ynyl-2H-azepine is CC#CC1=CC=NCC(C)=C1.
What is the InChIKey of 3-methyl-5-prop-1-ynyl-2H-azepine?
The InChIKey is ZRSQGWOWBAMBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N/c1-3-4-10-5-6-11-8-9(2)7-10/h5-7H,8H2,1-2H3.
What are the key properties of 3-methyl-5-prop-1-ynyl-2H-azepine?
3-methyl-5-prop-1-ynyl-2H-azepine has a molecular weight of 145.20 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-prop-1-ynyl-2H-azepine is sourced from PubChem (CID 138509458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).