3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide

C9H12BrNO2 — CID 131059412

IUPAC3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide
SMILESCC1CCC(CNC(=O)C#CBr)O1
InChIInChI=1S/C9H12BrNO2/c1-7-2-3-8(13-7)6-11-9(12)4-5-10/h7-8H,2-3,6H2,1H3,(H,11,12)
InChIKeyKLIKMZMHVVODMJ-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.03
Rot. Bonds2

About 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide

3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide (PubChem CID 131059412) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide
PubChem CID131059412
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide
SMILESCC1CCC(CNC(=O)C#CBr)O1
InChIInChI=1S/C9H12BrNO2/c1-7-2-3-8(13-7)6-11-9(12)4-5-10/h7-8H,2-3,6H2,1H3,(H,11,12)
InChIKeyKLIKMZMHVVODMJ-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

2-fluoro-2-methyl-N-[(5-methyloxolan-2-yl)methyl]propanamide
CID 131187349
1-ethyl-3-[(5-methyloxolan-2-yl)methyl]urea
CID 130915059
1,1-dimethyl-3-[(5-methyloxolan-2-yl)methyl]urea
CID 130951975
2-[(5-methyloxolan-2-yl)methylcarbamoylamino]acetic acid
CID 103133662
3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide
CID 130618601
2-methyl-2-[(5-methyloxolan-2-yl)methylcarbamoylamino]butanoic acid
CID 103133669
N-methyl-2-[(5-methyloxolan-2-yl)methylamino]acetamide
CID 82833793
3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide
CID 130918142
1-[(2S,5R)-5-methyloxolan-2-yl]propan-2-one
CID 45085675
2-[(5-methyloxolan-2-yl)methylamino]ethyl carbamate
CID 83212137
2-methyl-N-[(5-methyloxolan-2-yl)methyl]cyclopropan-1-amine
CID 82835970
2-[(5-methyloxolan-2-yl)methylamino]propane-1,3-diol
CID 82835778

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide (CID 131059412) is 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide is CC1CCC(CNC(=O)C#CBr)O1.
What is the InChIKey of 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide?
The InChIKey is KLIKMZMHVVODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-7-2-3-8(13-7)6-11-9(12)4-5-10/h7-8H,2-3,6H2,1H3,(H,11,12).
What are the key properties of 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide?
3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide has a molecular weight of 246.10 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methyloxolan-2-yl)methyl]prop-2-ynamide is sourced from PubChem (CID 131059412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).