2-[(2,6-dichlorophenyl)methyl]propanedioic acid

C10H8Cl2O4 — CID 170895382

IUPAC2-[(2,6-dichlorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C10H8Cl2O4/c11-7-2-1-3-8(12)5(7)4-6(9(13)14)10(15)16/h1-3,6H,4H2,(H,13,14)(H,15,16)
InChIKeyBXSAAMDHRSGSMV-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.32
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methyl]propanedioic acid

2-[(2,6-dichlorophenyl)methyl]propanedioic acid (PubChem CID 170895382) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]propanedioic acid
PubChem CID170895382
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name2-[(2,6-dichlorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C10H8Cl2O4/c11-7-2-1-3-8(12)5(7)4-6(9(13)14)10(15)16/h1-3,6H,4H2,(H,13,14)(H,15,16)
InChIKeyBXSAAMDHRSGSMV-UHFFFAOYSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81009397
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid
CID 154187172
2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664
3-(2,6-dichlorophenyl)-2-methyl-1-phenylpropan-1-one
CID 113460047
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-[1-(2,6-dichlorophenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83925000
2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid
CID 60982347
(2,6-dichlorophenyl)methylcarbamic acid
CID 77230594
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]propanedioic acid (CID 170895382) is 2-[(2,6-dichlorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]propanedioic acid is O=C(O)C(Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]propanedioic acid?
The InChIKey is BXSAAMDHRSGSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c11-7-2-1-3-8(12)5(7)4-6(9(13)14)10(15)16/h1-3,6H,4H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]propanedioic acid?
2-[(2,6-dichlorophenyl)methyl]propanedioic acid has a molecular weight of 263.08 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 170895382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).