3-chloroazocan-2-one

C7H12ClNO — CID 12706376

IUPAC3-chloroazocan-2-one
SMILESO=C1NCCCCCC1Cl
InChIInChI=1S/C7H12ClNO/c8-6-4-2-1-3-5-9-7(6)10/h6H,1-5H2,(H,9,10)
InChIKeyRVTQUNOCGRKGTN-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.28
Rot. Bonds

About 3-chloroazocan-2-one

3-chloroazocan-2-one (PubChem CID 12706376) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 3-chloroazocan-2-one.

Molecular Properties

Compound Name3-chloroazocan-2-one
PubChem CID12706376
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name3-chloroazocan-2-one
SMILESO=C1NCCCCCC1Cl
InChIInChI=1S/C7H12ClNO/c8-6-4-2-1-3-5-9-7(6)10/h6H,1-5H2,(H,9,10)
InChIKeyRVTQUNOCGRKGTN-UHFFFAOYSA-N
XLogP1.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 119089730
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
3-methylazepan-2-one
CID 581216
3-aminoazepan-2-one;nickel
CID 88838711
3-methylazepan-2-one;molecular hydrogen
CID 142072840
(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
3-(1-aminoethyl)azocan-2-one
CID 23959350
3-(cyclohexylmethyl)piperidin-2-one
CID 104679133
ethane;3-methylazepan-2-one;propane
CID 142177771
3-[(E)-prop-1-enyl]azepan-2-one
CID 153399753
2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 126837540

Frequently Asked Questions

What is the IUPAC name of 3-chloroazocan-2-one?
The IUPAC name of 3-chloroazocan-2-one (CID 12706376) is 3-chloroazocan-2-one.
What is the SMILES notation for 3-chloroazocan-2-one?
The canonical SMILES for 3-chloroazocan-2-one is O=C1NCCCCCC1Cl.
What is the InChIKey of 3-chloroazocan-2-one?
The InChIKey is RVTQUNOCGRKGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c8-6-4-2-1-3-5-9-7(6)10/h6H,1-5H2,(H,9,10).
What are the key properties of 3-chloroazocan-2-one?
3-chloroazocan-2-one has a molecular weight of 161.63 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroazocan-2-one is sourced from PubChem (CID 12706376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).