1-(2-chloro-3-pyridinyl)hept-2-yn-1-one

C12H12ClNO — CID 164672453

IUPAC1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)c1cccnc1Cl
InChIInChI=1S/C12H12ClNO/c1-2-3-4-5-8-11(15)10-7-6-9-14-12(10)13/h6-7,9H,2-4H2,1H3
InChIKeyWVCSJSCMHIUIRH-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.11
Rot. Bonds3

About 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one

1-(2-chloro-3-pyridinyl)hept-2-yn-1-one (PubChem CID 164672453) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
PubChem CID164672453
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)c1cccnc1Cl
InChIInChI=1S/C12H12ClNO/c1-2-3-4-5-8-11(15)10-7-6-9-14-12(10)13/h6-7,9H,2-4H2,1H3
InChIKeyWVCSJSCMHIUIRH-UHFFFAOYSA-N
XLogP3.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one
CID 153467896
butyl 2-chloropyridine-3-carboxylate
CID 11310412
1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
CID 91608208
1-(2-bromophenyl)pentadec-2-yn-1-one
CID 162740011
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757
N-butyl-2-chloro-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742751
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
1-(1-methylpyrrol-2-yl)hept-2-yn-1-one
CID 101466665
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 18331345
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one
CID 164673087

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one?
The IUPAC name of 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one (CID 164672453) is 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one is CCCCC#CC(=O)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one?
The InChIKey is WVCSJSCMHIUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-2-3-4-5-8-11(15)10-7-6-9-14-12(10)13/h6-7,9H,2-4H2,1H3.
What are the key properties of 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one?
1-(2-chloro-3-pyridinyl)hept-2-yn-1-one has a molecular weight of 221.69 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)hept-2-yn-1-one is sourced from PubChem (CID 164672453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).