2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid

C10H9Cl2NO3 — CID 110465836

IUPAC2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(Cl)Cl)c(C(=O)O)c1
InChIInChI=1S/C10H9Cl2NO3/c1-5-2-3-7(6(4-5)10(15)16)13-9(14)8(11)12/h2-4,8H,1H3,(H,13,14)(H,15,16)
InChIKeyORKNDTLGYKSWBU-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.44
Rot. Bonds3

About 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid

2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid (PubChem CID 110465836) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
PubChem CID110465836
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Name2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(Cl)Cl)c(C(=O)O)c1
InChIInChI=1S/C10H9Cl2NO3/c1-5-2-3-7(6(4-5)10(15)16)13-9(14)8(11)12/h2-4,8H,1H3,(H,13,14)(H,15,16)
InChIKeyORKNDTLGYKSWBU-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[2-[(2,2-dichloroacetyl)amino]-4-methylphenyl]acetamide
CID 4120076
2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
CID 43172076
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
5-methyl-2-(2-phenoxypropanoylamino)benzoic acid
CID 2925600
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
CID 65292299
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994
2-[(2,4-dichlorobenzoyl)amino]-5-methylbenzoic acid
CID 4287647

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid (CID 110465836) is 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)C(Cl)Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid?
The InChIKey is ORKNDTLGYKSWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c1-5-2-3-7(6(4-5)10(15)16)13-9(14)8(11)12/h2-4,8H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid?
2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid has a molecular weight of 262.09 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 110465836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).