2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid

C10H10ClNO4 — CID 54283815

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
SMILESCC(Cc1ccc(Cl)nc1)(C(=O)O)C(=O)O
InChIInChI=1S/C10H10ClNO4/c1-10(8(13)14,9(15)16)4-6-2-3-7(11)12-5-6/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyRSRKMTOWZOZSBF-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.45
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid

2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid (PubChem CID 54283815) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
PubChem CID54283815
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
SMILESCC(Cc1ccc(Cl)nc1)(C(=O)O)C(=O)O
InChIInChI=1S/C10H10ClNO4/c1-10(8(13)14,9(15)16)4-6-2-3-7(11)12-5-6/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyRSRKMTOWZOZSBF-UHFFFAOYSA-N
XLogP1.45
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
CID 83065311
5-(tert-butylsulfonylmethyl)-2-chloropyridine
CID 158112279
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid
CID 87479695
2-[(6-chloro-3-pyridinyl)oxy]-2-methylpropanoic acid
CID 71739073
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
[4-(6-chloro-3-pyridinyl)-2-methylbutan-2-yl]-hydroxy-dimethylsilane
CID 89348103
2-chloro-5-(iodomethyl)pyridine
CID 11149463

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid (CID 54283815) is 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid is CC(Cc1ccc(Cl)nc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid?
The InChIKey is RSRKMTOWZOZSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-10(8(13)14,9(15)16)4-6-2-3-7(11)12-5-6/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid?
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid has a molecular weight of 243.65 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid is sourced from PubChem (CID 54283815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).