3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide

C9H12BrNO2 — CID 130700315

IUPAC3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide
SMILESO=C(C#CBr)NCCC1CCCO1
InChIInChI=1S/C9H12BrNO2/c10-5-3-9(12)11-6-4-8-2-1-7-13-8/h8H,1-2,4,6-7H2,(H,11,12)
InChIKeyVZMZQRGHLUFUQV-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.03
Rot. Bonds3

About 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide

3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide (PubChem CID 130700315) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide
PubChem CID130700315
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide
SMILESO=C(C#CBr)NCCC1CCCO1
InChIInChI=1S/C9H12BrNO2/c10-5-3-9(12)11-6-4-8-2-1-7-13-8/h8H,1-2,4,6-7H2,(H,11,12)
InChIKeyVZMZQRGHLUFUQV-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 62230104
2-bromo-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 62856863
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
4-hydroxy-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 79192350
4-[2-(oxolan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63782308
N-[2-(oxolan-2-yl)ethyl]but-2-enamide
CID 112727080
2,2-dimethyl-3-[2-(oxolan-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835996
4-hydrazinyl-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 62249331
1-cyclopropyl-3-[2-(oxan-2-yl)ethyl]urea
CID 103975410
methyl 4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoate
CID 110731234
1-(2-methylprop-2-enyl)-3-[2-(oxolan-2-yl)ethyl]urea
CID 91661489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide (CID 130700315) is 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide is O=C(C#CBr)NCCC1CCCO1.
What is the InChIKey of 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide?
The InChIKey is VZMZQRGHLUFUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c10-5-3-9(12)11-6-4-8-2-1-7-13-8/h8H,1-2,4,6-7H2,(H,11,12).
What are the key properties of 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide?
3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide has a molecular weight of 246.10 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(oxolan-2-yl)ethyl]prop-2-ynamide is sourced from PubChem (CID 130700315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).