3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one

C9H13BrN2O — CID 131075667

IUPAC3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one
SMILESCN1CCCN(C(=O)C#CBr)CC1
InChIInChI=1S/C9H13BrN2O/c1-11-5-2-6-12(8-7-11)9(13)3-4-10/h2,5-8H2,1H3
InChIKeyWBYSYKLPPIOOMY-UHFFFAOYSA-N
MW245.12 g/mol
LogP0.51
Rot. Bonds

About 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one

3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one (PubChem CID 131075667) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one
PubChem CID131075667
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one
SMILESCN1CCCN(C(=O)C#CBr)CC1
InChIInChI=1S/C9H13BrN2O/c1-11-5-2-6-12(8-7-11)9(13)3-4-10/h2,5-8H2,1H3
InChIKeyWBYSYKLPPIOOMY-UHFFFAOYSA-N
XLogP0.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 43209354
1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 28745499
N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276
3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
CID 107021855
(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 28745495
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
azocan-1-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 117068106
1-(4-methylpiperazin-1-yl)prop-2-en-1-one;1-piperidin-1-ylprop-2-en-1-one
CID 70520596

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one (CID 131075667) is 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one is CN1CCCN(C(=O)C#CBr)CC1.
What is the InChIKey of 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one?
The InChIKey is WBYSYKLPPIOOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-11-5-2-6-12(8-7-11)9(13)3-4-10/h2,5-8H2,1H3.
What are the key properties of 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one?
3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one has a molecular weight of 245.12 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 131075667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).