(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

C9H14ClNO — CID 93494250

IUPAC(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)[C@H](C)Cl)CC1
InChIInChI=1S/C9H14ClNO/c1-7-3-5-11(6-4-7)9(12)8(2)10/h3,8H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyDPAUZDMKVYXFLY-QMMMGPOBSA-N
MW187.67 g/mol
LogP1.79
Rot. Bonds1

About (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 93494250) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID93494250
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)[C@H](C)Cl)CC1
InChIInChI=1S/C9H14ClNO/c1-7-3-5-11(6-4-7)9(12)8(2)10/h3,8H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyDPAUZDMKVYXFLY-QMMMGPOBSA-N
XLogP1.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409422
2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409539
(2R)-2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 104921234
2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114408480
ethane;4-methyl-N,N-di(propan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145380354
2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313518
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pent-4-en-1-one
CID 114409263
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 107146692
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
CID 114382905
(2R)-2-chloro-1-(3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494142
2-hydroxy-3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 114412030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 93494250) is (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is CC1=CCN(C(=O)[C@H](C)Cl)CC1.
What is the InChIKey of (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is DPAUZDMKVYXFLY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-7-3-5-11(6-4-7)9(12)8(2)10/h3,8H,4-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one has a molecular weight of 187.67 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 93494250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).