2-chloro-1-pyridin-2-ylprop-2-en-1-one

C8H6ClNO — CID 102256379

IUPAC2-chloro-1-pyridin-2-ylprop-2-en-1-one
SMILESC=C(Cl)C(=O)c1ccccn1
InChIInChI=1S/C8H6ClNO/c1-6(9)8(11)7-4-2-3-5-10-7/h2-5H,1H2
InChIKeyHXOUUFKQSSXSGG-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.02
Rot. Bonds2

About 2-chloro-1-pyridin-2-ylprop-2-en-1-one

2-chloro-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 102256379) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 2-chloro-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-pyridin-2-ylprop-2-en-1-one
PubChem CID102256379
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name2-chloro-1-pyridin-2-ylprop-2-en-1-one
SMILESC=C(Cl)C(=O)c1ccccn1
InChIInChI=1S/C8H6ClNO/c1-6(9)8(11)7-4-2-3-5-10-7/h2-5H,1H2
InChIKeyHXOUUFKQSSXSGG-UHFFFAOYSA-N
XLogP2.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;pyridine-2-carbonyl chloride
CID 158598971
2,3-dihydroxy-1,3-dipyridin-2-ylprop-2-en-1-one
CID 139679668
2-(pyridine-2-carbonylamino)prop-2-enoic acid
CID 11095447
gadolinium;pyridine-2-carboxylic acid
CID 175231422
CID 175246691
CID 175246691
hafnium;pyridine-2-carboxylic acid
CID 175130925
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
phosphanyl(pyridin-2-yl)methanone
CID 89397457
pyridine-2-carbothioic S-acid
CID 158789814
europium;pyridine-2-carboxylic acid
CID 174808227
N-(2-methylprop-2-enoyl)pyridine-2-carboxamide
CID 22568298

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of 2-chloro-1-pyridin-2-ylprop-2-en-1-one (CID 102256379) is 2-chloro-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for 2-chloro-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for 2-chloro-1-pyridin-2-ylprop-2-en-1-one is C=C(Cl)C(=O)c1ccccn1.
What is the InChIKey of 2-chloro-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is HXOUUFKQSSXSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-6(9)8(11)7-4-2-3-5-10-7/h2-5H,1H2.
What are the key properties of 2-chloro-1-pyridin-2-ylprop-2-en-1-one?
2-chloro-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 167.59 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 102256379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).