3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide

C10H14BrNO — CID 130626649

IUPAC3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide
SMILESCCC1(CNC(=O)C#CBr)CCC1
InChIInChI=1S/C10H14BrNO/c1-2-10(5-3-6-10)8-12-9(13)4-7-11/h2-3,5-6,8H2,1H3,(H,12,13)
InChIKeyQLMYEOMRTWQJIY-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.04
Rot. Bonds3

About 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide

3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide (PubChem CID 130626649) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide
PubChem CID130626649
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide
SMILESCCC1(CNC(=O)C#CBr)CCC1
InChIInChI=1S/C10H14BrNO/c1-2-10(5-3-6-10)8-12-9(13)4-7-11/h2-3,5-6,8H2,1H3,(H,12,13)
InChIKeyQLMYEOMRTWQJIY-UHFFFAOYSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.04
H-Bond Donors ≤ 51
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-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide (CID 130626649) is 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide is CCC1(CNC(=O)C#CBr)CCC1.
What is the InChIKey of 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide?
The InChIKey is QLMYEOMRTWQJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-2-10(5-3-6-10)8-12-9(13)4-7-11/h2-3,5-6,8H2,1H3,(H,12,13).
What are the key properties of 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide?
3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide has a molecular weight of 244.13 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-ethylcyclobutyl)methyl]prop-2-ynamide is sourced from PubChem (CID 130626649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).