6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid

C9H5Cl4N3O4 — CID 174214058

IUPAC6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)Nc1cc(Cl)ncc1C(=O)O
InChIInChI=1S/C9H5Cl4N3O4/c10-5-1-4(3(2-14-5)6(17)18)15-8(20)16-7(19)9(11,12)13/h1-2H,(H,17,18)(H2,14,15,16,19,20)
InChIKeyNLPWALFAMYOUHR-UHFFFAOYSA-N
MW360.97 g/mol
LogP2.45
Rot. Bonds2

About 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid

6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid (PubChem CID 174214058) has the molecular formula C9H5Cl4N3O4 and a molecular weight of 360.97 g/mol. Its IUPAC name is 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid
PubChem CID174214058
Molecular FormulaC9H5Cl4N3O4
Molecular Weight360.97 g/mol
Exact Mass358.90
IUPAC Name6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)Nc1cc(Cl)ncc1C(=O)O
InChIInChI=1S/C9H5Cl4N3O4/c10-5-1-4(3(2-14-5)6(17)18)15-8(20)16-7(19)9(11,12)13/h1-2H,(H,17,18)(H2,14,15,16,19,20)
InChIKeyNLPWALFAMYOUHR-UHFFFAOYSA-N
XLogP2.45
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.97
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-(propylamino)pyridine-3-carboxylic acid
CID 115028932
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
6-chloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
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6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
6-chloro-4-(2-methylpropanoyl)pyridine-3-carboxylic acid
CID 156538639
2-[(5-chloropyrazine-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 107371511
5-(4-carboxy-6-chloro-3-pyridinyl)benzene-1,3-dicarboxylic acid
CID 53224362
methyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 71512051
N-[(4-acetamidophenyl)carbamoyl]-2,2,2-trichloroacetamide
CID 2313009
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid (CID 174214058) is 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid is O=C(NC(=O)C(Cl)(Cl)Cl)Nc1cc(Cl)ncc1C(=O)O.
What is the InChIKey of 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid?
The InChIKey is NLPWALFAMYOUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl4N3O4/c10-5-1-4(3(2-14-5)6(17)18)15-8(20)16-7(19)9(11,12)13/h1-2H,(H,17,18)(H2,14,15,16,19,20).
What are the key properties of 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid?
6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid has a molecular weight of 360.97 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2,2,2-trichloroacetyl)carbamoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 174214058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).