[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate

C14H10ClN3O5 — CID 9413396

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O5/c15-10-3-4-11(12(6-10)18(21)22)17-13(19)8-23-14(20)9-2-1-5-16-7-9/h1-7H,8H2,(H,17,19)
InChIKeyIECRZBAPHAYWSI-UHFFFAOYSA-N
MW335.70 g/mol
LogP2.44
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 9413396) has the molecular formula C14H10ClN3O5 and a molecular weight of 335.70 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID9413396
Molecular FormulaC14H10ClN3O5
Molecular Weight335.70 g/mol
Exact Mass335.03
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O5/c15-10-3-4-11(12(6-10)18(21)22)17-13(19)8-23-14(20)9-2-1-5-16-7-9/h1-7H,8H2,(H,17,19)
InChIKeyIECRZBAPHAYWSI-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-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[2-(5-chloro-2-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088766
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate (CID 9413396) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is IECRZBAPHAYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5/c15-10-3-4-11(12(6-10)18(21)22)17-13(19)8-23-14(20)9-2-1-5-16-7-9/h1-7H,8H2,(H,17,19).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-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-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 9413396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).