[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate

C14H10ClN3O5 — CID 3577084

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10ClN3O5/c15-11-7-10(18(21)22)1-2-12(11)17-13(19)8-23-14(20)9-3-5-16-6-4-9/h1-7H,8H2,(H,17,19)
InChIKeyFBUBTJASTATFQW-UHFFFAOYSA-N
MW335.70 g/mol
LogP2.44
Rot. Bonds5

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 3577084) has the molecular formula C14H10ClN3O5 and a molecular weight of 335.70 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID3577084
Molecular FormulaC14H10ClN3O5
Molecular Weight335.70 g/mol
Exact Mass335.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10ClN3O5/c15-11-7-10(18(21)22)1-2-12(11)17-13(19)8-23-14(20)9-3-5-16-6-4-9/h1-7H,8H2,(H,17,19)
InChIKeyFBUBTJASTATFQW-UHFFFAOYSA-N
XLogP2.44
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656646
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29338579
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (CID 3577084) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is FBUBTJASTATFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5/c15-11-7-10(18(21)22)1-2-12(11)17-13(19)8-23-14(20)9-3-5-16-6-4-9/h1-7H,8H2,(H,17,19).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 335.70 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 3577084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).