2-bromo-N-heptan-2-ylacetamide

C9H18BrNO — CID 63679476

IUPAC2-bromo-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CBr
InChIInChI=1S/C9H18BrNO/c1-3-4-5-6-8(2)11-9(12)7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyAQZMQRAZXBVCRO-UHFFFAOYSA-N
MW236.15 g/mol
LogP2.47
Rot. Bonds6

About 2-bromo-N-heptan-2-ylacetamide

2-bromo-N-heptan-2-ylacetamide (PubChem CID 63679476) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 2-bromo-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-bromo-N-heptan-2-ylacetamide
PubChem CID63679476
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name2-bromo-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CBr
InChIInChI=1S/C9H18BrNO/c1-3-4-5-6-8(2)11-9(12)7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyAQZMQRAZXBVCRO-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-heptan-2-ylacetamide?
The IUPAC name of 2-bromo-N-heptan-2-ylacetamide (CID 63679476) is 2-bromo-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-bromo-N-heptan-2-ylacetamide?
The canonical SMILES for 2-bromo-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CBr.
What is the InChIKey of 2-bromo-N-heptan-2-ylacetamide?
The InChIKey is AQZMQRAZXBVCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c1-3-4-5-6-8(2)11-9(12)7-10/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-bromo-N-heptan-2-ylacetamide?
2-bromo-N-heptan-2-ylacetamide has a molecular weight of 236.15 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-heptan-2-ylacetamide is sourced from PubChem (CID 63679476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).