1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione

C15H13ClN2O2 — CID 90363391

IUPAC1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc(Cl)nc2)cn1
InChIInChI=1S/C15H13ClN2O2/c1-10-2-3-11(8-17-10)13(19)5-6-14(20)12-4-7-15(16)18-9-12/h2-4,7-9H,5-6H2,1H3
InChIKeySXDVSINMEMUATD-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.28
Rot. Bonds5

About 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione

1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione (PubChem CID 90363391) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione
PubChem CID90363391
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc(Cl)nc2)cn1
InChIInChI=1S/C15H13ClN2O2/c1-10-2-3-11(8-17-10)13(19)5-6-14(20)12-4-7-15(16)18-9-12/h2-4,7-9H,5-6H2,1H3
InChIKeySXDVSINMEMUATD-UHFFFAOYSA-N
XLogP3.28
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-(6-methyl-3-pyridinyl)propan-1-one
CID 105098804
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
2-amino-1-(6-chloro-3-pyridinyl)ethanone;hydrochloride
CID 88879940
2-(methylamino)-1-(6-methyl-3-pyridinyl)ethanone
CID 82596607
ethyl 2-(6-chloro-3-pyridinyl)prop-2-enoate
CID 19082033
3-(cyclopropylamino)-1-(6-methyl-3-pyridinyl)propan-1-one
CID 116559219
2-(4-chloro-2-fluorophenyl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105135626
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
1-(6-chloro-3-pyridinyl)-2-(4-methoxyphenoxy)ethanone
CID 57391481
2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 104823190
1-(6-methyl-3-pyridinyl)ethanone;hydrochloride
CID 67521674
6-chloropyridine-3-carboxylate
CID 6933309

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione (CID 90363391) is 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)nc2)cn1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione?
The InChIKey is SXDVSINMEMUATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-10-2-3-11(8-17-10)13(19)5-6-14(20)12-4-7-15(16)18-9-12/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione?
1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione has a molecular weight of 288.73 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90363391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).