3-carbamoyl-2,4,5-trichlorobenzoic acid

C8H4Cl3NO3 — CID 19028628

IUPAC3-carbamoyl-2,4,5-trichlorobenzoic acid
SMILESNC(=O)c1c(Cl)c(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C8H4Cl3NO3/c9-3-1-2(8(14)15)5(10)4(6(3)11)7(12)13/h1H,(H2,12,13)(H,14,15)
InChIKeyXKFUETYLBPYNKF-UHFFFAOYSA-N
MW268.48 g/mol
LogP2.44
Rot. Bonds2

About 3-carbamoyl-2,4,5-trichlorobenzoic acid

3-carbamoyl-2,4,5-trichlorobenzoic acid (PubChem CID 19028628) has the molecular formula C8H4Cl3NO3 and a molecular weight of 268.48 g/mol. Its IUPAC name is 3-carbamoyl-2,4,5-trichlorobenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-2,4,5-trichlorobenzoic acid
PubChem CID19028628
Molecular FormulaC8H4Cl3NO3
Molecular Weight268.48 g/mol
Exact Mass266.93
IUPAC Name3-carbamoyl-2,4,5-trichlorobenzoic acid
SMILESNC(=O)c1c(Cl)c(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C8H4Cl3NO3/c9-3-1-2(8(14)15)5(10)4(6(3)11)7(12)13/h1H,(H2,12,13)(H,14,15)
InChIKeyXKFUETYLBPYNKF-UHFFFAOYSA-N
XLogP2.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(Aminomethyl)-2,6-dichlorobenzoic acid hydrochloride
CID 67117249
Methyl 3-carbamoyl-2,6-dichlorobenzoate
CID 24279696
3-Carbamyl-2,4,6-trichlorobenzoic acid
CID 19848349
3-(Aminomethyl)-2,6-dichlorobenzoic acid
CID 58483287
3-Carbamoyl-2,4,5,6-tetrachlorobenzoic acid
CID 177841171
4-Carbamoyl-2,6-dichlorobenzoic acid
CID 17855059
2,4-Dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid
CID 18362196
3-Carbamoyl-4-chlorophthalic acid
CID 57075817
5-(Aminomethyl)-2-chlorobenzoic acid hydrochloride
CID 67116365
2-Carbamoyl-3,4-dichlorobenzoic acid
CID 68728878
4-Carbamoyl-3,5-dichlorobenzoic acid
CID 71377058
3-Carbamoyl-4-chlorobenzoic acid
CID 83385470

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2,4,5-trichlorobenzoic acid?
The IUPAC name of 3-carbamoyl-2,4,5-trichlorobenzoic acid (CID 19028628) is 3-carbamoyl-2,4,5-trichlorobenzoic acid.
What is the SMILES notation for 3-carbamoyl-2,4,5-trichlorobenzoic acid?
The canonical SMILES for 3-carbamoyl-2,4,5-trichlorobenzoic acid is NC(=O)c1c(Cl)c(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 3-carbamoyl-2,4,5-trichlorobenzoic acid?
The InChIKey is XKFUETYLBPYNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO3/c9-3-1-2(8(14)15)5(10)4(6(3)11)7(12)13/h1H,(H2,12,13)(H,14,15).
What are the key properties of 3-carbamoyl-2,4,5-trichlorobenzoic acid?
3-carbamoyl-2,4,5-trichlorobenzoic acid has a molecular weight of 268.48 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2,4,5-trichlorobenzoic acid is sourced from PubChem (CID 19028628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).