1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate

C37H31Cl5N6O10 — CID 158477191

IUPAC1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
SMILESCC(=O)c1ccc(Cl)nc1.CC(=O)c1ccc(N)nc1.COC(=O)C(C(=O)OC)C(=O)c1ccc(Cl)nc1.O=C(Cl)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1
InChIInChI=1S/C11H10ClNO5.C7H6ClNO.C7H8N2O.C6H3Cl2NO.C6H4ClNO2/c1-17-10(15)8(11(16)18-2)9(14)6-3-4-7(12)13-5-6;2*1-5(10)6-2-3-7(8)9-4-6;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10/h3-5,8H,1-2H3;2-4H,1H3;2-4H,1H3,(H2,8,9);1-3H;1-3H,(H,9,10)
InChIKeyHHBRYYALCXNBAF-UHFFFAOYSA-N
MW896.95 g/mol
LogP7.23
Rot. Bonds8

About 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate

1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate (PubChem CID 158477191) has the molecular formula C37H31Cl5N6O10 and a molecular weight of 896.95 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
PubChem CID158477191
Molecular FormulaC37H31Cl5N6O10
Molecular Weight896.95 g/mol
Exact Mass894.05
IUPAC Name1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
SMILESCC(=O)c1ccc(Cl)nc1.CC(=O)c1ccc(N)nc1.COC(=O)C(C(=O)OC)C(=O)c1ccc(Cl)nc1.O=C(Cl)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1
InChIInChI=1S/C11H10ClNO5.C7H6ClNO.C7H8N2O.C6H3Cl2NO.C6H4ClNO2/c1-17-10(15)8(11(16)18-2)9(14)6-3-4-7(12)13-5-6;2*1-5(10)6-2-3-7(8)9-4-6;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10/h3-5,8H,1-2H3;2-4H,1H3;2-4H,1H3,(H2,8,9);1-3H;1-3H,(H,9,10)
InChIKeyHHBRYYALCXNBAF-UHFFFAOYSA-N
XLogP7.23
TPSA248.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.95
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
The IUPAC name of 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate (CID 158477191) is 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
The canonical SMILES for 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate is CC(=O)c1ccc(Cl)nc1.CC(=O)c1ccc(N)nc1.COC(=O)C(C(=O)OC)C(=O)c1ccc(Cl)nc1.O=C(Cl)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
The InChIKey is HHBRYYALCXNBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5.C7H6ClNO.C7H8N2O.C6H3Cl2NO.C6H4ClNO2/c1-17-10(15)8(11(16)18-2)9(14)6-3-4-7(12)13-5-6;2*1-5(10)6-2-3-7(8)9-4-6;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10/h3-5,8H,1-2H3;2-4H,1H3;2-4H,1H3,(H2,8,9);1-3H;1-3H,(H,9,10).
What are the key properties of 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate?
1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate has a molecular weight of 896.95 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate is sourced from PubChem (CID 158477191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).