2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid

C13H15Cl2NO3 — CID 58483267

IUPAC2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)12(19)16-6-7-4-5-8(14)9(10(7)15)11(17)18/h4-5H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyFHJAOGUCEINCSU-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.35
Rot. Bonds3

About 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid

2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid (PubChem CID 58483267) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
PubChem CID58483267
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)12(19)16-6-7-4-5-8(14)9(10(7)15)11(17)18/h4-5H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyFHJAOGUCEINCSU-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid (CID 58483267) is 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
The InChIKey is FHJAOGUCEINCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-13(2,3)12(19)16-6-7-4-5-8(14)9(10(7)15)11(17)18/h4-5H,6H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid is sourced from PubChem (CID 58483267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).