methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate

C10H8Cl3NO3 — CID 152656748

IUPACmethyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl3NO3/c1-17-10(16)5-2-3-7(6(11)4-5)14-9(15)8(12)13/h2-4,8H,1H3,(H,14,15)
InChIKeyZIRKJQMFUOLTAE-UHFFFAOYSA-N
MW296.54 g/mol
LogP2.87
Rot. Bonds3

About methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate

methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate (PubChem CID 152656748) has the molecular formula C10H8Cl3NO3 and a molecular weight of 296.54 g/mol. Its IUPAC name is methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
PubChem CID152656748
Molecular FormulaC10H8Cl3NO3
Molecular Weight296.54 g/mol
Exact Mass294.96
IUPAC Namemethyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl3NO3/c1-17-10(16)5-2-3-7(6(11)4-5)14-9(15)8(12)13/h2-4,8H,1H3,(H,14,15)
InChIKeyZIRKJQMFUOLTAE-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[(2,4-dichlorophenyl)carbamoylamino]benzoate
CID 108992420
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
methyl 3-chloro-4-(methanesulfonamido)benzoate
CID 91671526
2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 67165862
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
CID 81089429
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate (CID 152656748) is methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(Cl)Cl)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate?
The InChIKey is ZIRKJQMFUOLTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3/c1-17-10(16)5-2-3-7(6(11)4-5)14-9(15)8(12)13/h2-4,8H,1H3,(H,14,15).
What are the key properties of methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate?
methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate has a molecular weight of 296.54 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate is sourced from PubChem (CID 152656748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).