3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione

C9H14ClNO2 — CID 116822710

IUPAC3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione
SMILESCN1CCCC(C(=O)C(=O)CCl)C1
InChIInChI=1S/C9H14ClNO2/c1-11-4-2-3-7(6-11)9(13)8(12)5-10/h7H,2-6H2,1H3
InChIKeyAENNXIQBECEYKN-UHFFFAOYSA-N
MW203.67 g/mol
LogP0.71
Rot. Bonds3

About 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione

3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione (PubChem CID 116822710) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione
PubChem CID116822710
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione
SMILESCN1CCCC(C(=O)C(=O)CCl)C1
InChIInChI=1S/C9H14ClNO2/c1-11-4-2-3-7(6-11)9(13)8(12)5-10/h7H,2-6H2,1H3
InChIKeyAENNXIQBECEYKN-UHFFFAOYSA-N
XLogP0.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
2,2-dimethyl-1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 155222976
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carbothioic S-acid
CID 116918903
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
CID 116829941
3-amino-3-methyl-1-(1-methylpiperidin-3-yl)butan-1-one
CID 116915795
2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride
CID 115043394
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
N-(1-methylpiperidine-3-carbonyl)carbamate
CID 21202727
N-(2,2-dimethylpropyl)-1-methyl-N-propan-2-ylpiperidine-3-carboxamide
CID 23588525
(3S)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 95903528

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione?
The IUPAC name of 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione (CID 116822710) is 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione.
What is the SMILES notation for 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione?
The canonical SMILES for 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione is CN1CCCC(C(=O)C(=O)CCl)C1.
What is the InChIKey of 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione?
The InChIKey is AENNXIQBECEYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-11-4-2-3-7(6-11)9(13)8(12)5-10/h7H,2-6H2,1H3.
What are the key properties of 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione?
3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione has a molecular weight of 203.67 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione is sourced from PubChem (CID 116822710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).