bis(3-chloro-2-pyridinyl) propanedioate

C13H8Cl2N2O4 — CID 69083398

IUPACbis(3-chloro-2-pyridinyl) propanedioate
SMILESO=C(CC(=O)Oc1ncccc1Cl)Oc1ncccc1Cl
InChIInChI=1S/C13H8Cl2N2O4/c14-8-3-1-5-16-12(8)20-10(18)7-11(19)21-13-9(15)4-2-6-17-13/h1-6H,7H2
InChIKeyJISXOCBVDPJDKS-UHFFFAOYSA-N
MW327.12 g/mol
LogP2.68
Rot. Bonds4

About bis(3-chloro-2-pyridinyl) propanedioate

bis(3-chloro-2-pyridinyl) propanedioate (PubChem CID 69083398) has the molecular formula C13H8Cl2N2O4 and a molecular weight of 327.12 g/mol. Its IUPAC name is bis(3-chloro-2-pyridinyl) propanedioate.

Molecular Properties

Compound Namebis(3-chloro-2-pyridinyl) propanedioate
PubChem CID69083398
Molecular FormulaC13H8Cl2N2O4
Molecular Weight327.12 g/mol
Exact Mass325.99
IUPAC Namebis(3-chloro-2-pyridinyl) propanedioate
SMILESO=C(CC(=O)Oc1ncccc1Cl)Oc1ncccc1Cl
InChIInChI=1S/C13H8Cl2N2O4/c14-8-3-1-5-16-12(8)20-10(18)7-11(19)21-13-9(15)4-2-6-17-13/h1-6H,7H2
InChIKeyJISXOCBVDPJDKS-UHFFFAOYSA-N
XLogP2.68
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]benzamide
CID 74766924
Potassium (+/-)-(3-chloro-2-pyridinyl)(4-methyl-1-piperazinyl)carboxylate
CID 86647522
3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate
CID 175272455
methyl 2-[2-(3-chloro-2-methylphenoxy)-3-pyridinyl]acetate
CID 19771885
methyl 4-(3-chloro-2-pyridinyl)but-3-enoate
CID 170500349
1-amino-N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]cyclohexane-1-carboxamide
CID 119900722
2-[4-[(3-chloro-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 11323843
N-(2,6-dichlorophenyl)-2-methoxypyridine-3-carboxamide
CID 110864324
N-(5-chloro-2-pyridinyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]acetamide
CID 51319436
methyl N-(3-chloro-2-pyridinyl)carbamate
CID 103094493
3-chloropyridine-2-carbonyl chloride
CID 45081497
ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate
CID 62046154

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-2-pyridinyl) propanedioate?
The IUPAC name of bis(3-chloro-2-pyridinyl) propanedioate (CID 69083398) is bis(3-chloro-2-pyridinyl) propanedioate.
What is the SMILES notation for bis(3-chloro-2-pyridinyl) propanedioate?
The canonical SMILES for bis(3-chloro-2-pyridinyl) propanedioate is O=C(CC(=O)Oc1ncccc1Cl)Oc1ncccc1Cl.
What is the InChIKey of bis(3-chloro-2-pyridinyl) propanedioate?
The InChIKey is JISXOCBVDPJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O4/c14-8-3-1-5-16-12(8)20-10(18)7-11(19)21-13-9(15)4-2-6-17-13/h1-6H,7H2.
What are the key properties of bis(3-chloro-2-pyridinyl) propanedioate?
bis(3-chloro-2-pyridinyl) propanedioate has a molecular weight of 327.12 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-2-pyridinyl) propanedioate is sourced from PubChem (CID 69083398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).