1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

C9H16N2O — CID 69019048

IUPAC1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCNCC1C
InChIInChI=1S/C9H16N2O/c1-3-9(12)11-6-4-5-10-7-8(11)2/h3,8,10H,1,4-7H2,2H3
InChIKeyMCONICQVJQRIGA-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.38
Rot. Bonds1

About 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 69019048) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID69019048
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCNCC1C
InChIInChI=1S/C9H16N2O/c1-3-9(12)11-6-4-5-10-7-8(11)2/h3,8,10H,1,4-7H2,2H3
InChIKeyMCONICQVJQRIGA-UHFFFAOYSA-N
XLogP0.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 69019048) is 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCNCC1C.
What is the InChIKey of 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is MCONICQVJQRIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-9(12)11-6-4-5-10-7-8(11)2/h3,8,10H,1,4-7H2,2H3.
What are the key properties of 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69019048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).