2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

C9H14ClNO — CID 106313518

IUPAC2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCCN(C(=O)C(C)Cl)C1
InChIInChI=1S/C9H14ClNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h4,8H,3,5-6H2,1-2H3
InChIKeyBZAHQGXKCBFQID-UHFFFAOYSA-N
MW187.67 g/mol
LogP1.79
Rot. Bonds1

About 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 106313518) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID106313518
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCCN(C(=O)C(C)Cl)C1
InChIInChI=1S/C9H14ClNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h4,8H,3,5-6H2,1-2H3
InChIKeyBZAHQGXKCBFQID-UHFFFAOYSA-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-methyl-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
CID 106314149
1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106316937
(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494250
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-1-ylmethanone
CID 106313552
(2R)-2-chloro-1-(3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494142
2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 106313945
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
4-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 106314057
2-[1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)azetidin-3-yl]propanoic acid
CID 114172600
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
(2,6-dichloro-4-pyridinyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313612
(3,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314401

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 106313518) is 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is CC1=CCCN(C(=O)C(C)Cl)C1.
What is the InChIKey of 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is BZAHQGXKCBFQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-7-4-3-5-11(6-7)9(12)8(2)10/h4,8H,3,5-6H2,1-2H3.
What are the key properties of 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
2-chloro-1-(5-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 2-chloro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 106313518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).