1-(5-chloro-2-pyridinyl)butane-1,2-dione

C9H8ClNO2 — CID 177314463

IUPAC1-(5-chloro-2-pyridinyl)butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C9H8ClNO2/c1-2-8(12)9(13)7-4-3-6(10)5-11-7/h3-5H,2H2,1H3
InChIKeySWJWQJYJPCCZQV-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.90
Rot. Bonds3

About 1-(5-chloro-2-pyridinyl)butane-1,2-dione

1-(5-chloro-2-pyridinyl)butane-1,2-dione (PubChem CID 177314463) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)butane-1,2-dione.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)butane-1,2-dione
PubChem CID177314463
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name1-(5-chloro-2-pyridinyl)butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C9H8ClNO2/c1-2-8(12)9(13)7-4-3-6(10)5-11-7/h3-5H,2H2,1H3
InChIKeySWJWQJYJPCCZQV-UHFFFAOYSA-N
XLogP1.90
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-ethyl-N-methylpyridine-2-carboxamide
CID 126994087
methyl 5-chloropyridine-2-carboxylate
CID 11298216
2-[(5-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793461
5-chloro-N-(1-chloro-2-methylpropan-2-yl)pyridine-2-carboxamide
CID 114295004
N-(5-chloro-2-pyridinyl)-5-(ethylamino)pyridine-2-carboxamide
CID 104640067
2-bromo-1-(5-chloro-2-pyridinyl)ethanone;hydrochloride
CID 86346491
3-[(5-chloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 64671499
5-chloro-N-[(2R)-1-hydroxybutan-2-yl]pyridine-2-carboxamide
CID 103920023
5-chloro-N-ethyl-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 115771489
5-chloro-N-methoxy-N-methylpyridine-2-carboxamide
CID 59108636
sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate
CID 172831563
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-pyridinyl)methanone
CID 114641629

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)butane-1,2-dione?
The IUPAC name of 1-(5-chloro-2-pyridinyl)butane-1,2-dione (CID 177314463) is 1-(5-chloro-2-pyridinyl)butane-1,2-dione.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)butane-1,2-dione?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)butane-1,2-dione is CCC(=O)C(=O)c1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)butane-1,2-dione?
The InChIKey is SWJWQJYJPCCZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-2-8(12)9(13)7-4-3-6(10)5-11-7/h3-5H,2H2,1H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)butane-1,2-dione?
1-(5-chloro-2-pyridinyl)butane-1,2-dione has a molecular weight of 197.62 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)butane-1,2-dione is sourced from PubChem (CID 177314463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).