5-amino-1-chloro-5-methylhexan-2-one

C7H14ClNO — CID 87814938

IUPAC5-amino-1-chloro-5-methylhexan-2-one
SMILESCC(C)(N)CCC(=O)CCl
InChIInChI=1S/C7H14ClNO/c1-7(2,9)4-3-6(10)5-8/h3-5,9H2,1-2H3
InChIKeyTZWGANSEBRYQEI-UHFFFAOYSA-N
MW163.65 g/mol
LogP1.31
Rot. Bonds4

About 5-amino-1-chloro-5-methylhexan-2-one

5-amino-1-chloro-5-methylhexan-2-one (PubChem CID 87814938) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 5-amino-1-chloro-5-methylhexan-2-one.

Molecular Properties

Compound Name5-amino-1-chloro-5-methylhexan-2-one
PubChem CID87814938
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name5-amino-1-chloro-5-methylhexan-2-one
SMILESCC(C)(N)CCC(=O)CCl
InChIInChI=1S/C7H14ClNO/c1-7(2,9)4-3-6(10)5-8/h3-5,9H2,1-2H3
InChIKeyTZWGANSEBRYQEI-UHFFFAOYSA-N
XLogP1.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-chloro-5-methylhexan-2-one?
The IUPAC name of 5-amino-1-chloro-5-methylhexan-2-one (CID 87814938) is 5-amino-1-chloro-5-methylhexan-2-one.
What is the SMILES notation for 5-amino-1-chloro-5-methylhexan-2-one?
The canonical SMILES for 5-amino-1-chloro-5-methylhexan-2-one is CC(C)(N)CCC(=O)CCl.
What is the InChIKey of 5-amino-1-chloro-5-methylhexan-2-one?
The InChIKey is TZWGANSEBRYQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO/c1-7(2,9)4-3-6(10)5-8/h3-5,9H2,1-2H3.
What are the key properties of 5-amino-1-chloro-5-methylhexan-2-one?
5-amino-1-chloro-5-methylhexan-2-one has a molecular weight of 163.65 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-chloro-5-methylhexan-2-one is sourced from PubChem (CID 87814938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).