1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one

C9H9ClINO — CID 157026887

IUPAC1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one
SMILESCCCC(=O)c1cc(Cl)nc(I)c1
InChIInChI=1S/C9H9ClINO/c1-2-3-7(13)6-4-8(10)12-9(11)5-6/h4-5H,2-3H2,1H3
InChIKeyQUKWQVNSCDSBPV-UHFFFAOYSA-N
MW309.53 g/mol
LogP3.32
Rot. Bonds3

About 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one

1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one (PubChem CID 157026887) has the molecular formula C9H9ClINO and a molecular weight of 309.53 g/mol. Its IUPAC name is 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one
PubChem CID157026887
Molecular FormulaC9H9ClINO
Molecular Weight309.53 g/mol
Exact Mass308.94
IUPAC Name1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one
SMILESCCCC(=O)c1cc(Cl)nc(I)c1
InChIInChI=1S/C9H9ClINO/c1-2-3-7(13)6-4-8(10)12-9(11)5-6/h4-5H,2-3H2,1H3
InChIKeyQUKWQVNSCDSBPV-UHFFFAOYSA-N
XLogP3.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 91656871
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
CID 154090124
(4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one
CID 157430349
N-butyl-2,6-dichloro-N-ethylpyridine-4-carboxamide
CID 43090789
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
1-(2,3-diethyl-7-methylquinoxalin-6-yl)butan-1-one
CID 23041914
1-phenylbutan-1-one
CID 10315
1-(5-ethylthiophen-3-yl)butan-1-one
CID 158760441
1-(2,4,6-trichloro-3-pyridinyl)propan-1-one
CID 167053835
1-(2,5-dihydroxy-4-iodophenyl)butan-1-one
CID 118327186

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one?
The IUPAC name of 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one (CID 157026887) is 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one.
What is the SMILES notation for 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one?
The canonical SMILES for 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one is CCCC(=O)c1cc(Cl)nc(I)c1.
What is the InChIKey of 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one?
The InChIKey is QUKWQVNSCDSBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINO/c1-2-3-7(13)6-4-8(10)12-9(11)5-6/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one?
1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one has a molecular weight of 309.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one is sourced from PubChem (CID 157026887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).