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

C14H9Cl2N3O5 — CID 7867739

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2N3O5/c15-8-3-4-10(11(6-8)19(22)23)18-12(20)7-24-14(21)9-2-1-5-17-13(9)16/h1-6H,7H2,(H,18,20)
InChIKeyIHZHNGYBRRPJCU-UHFFFAOYSA-N
MW370.15 g/mol
LogP3.09
Rot. Bonds5

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 7867739) has the molecular formula C14H9Cl2N3O5 and a molecular weight of 370.15 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID7867739
Molecular FormulaC14H9Cl2N3O5
Molecular Weight370.15 g/mol
Exact Mass368.99
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2N3O5/c15-8-3-4-10(11(6-8)19(22)23)18-12(20)7-24-14(21)9-2-1-5-17-13(9)16/h1-6H,7H2,(H,18,20)
InChIKeyIHZHNGYBRRPJCU-UHFFFAOYSA-N
XLogP3.09
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46811996
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[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] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 7867739) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is IHZHNGYBRRPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O5/c15-8-3-4-10(11(6-8)19(22)23)18-12(20)7-24-14(21)9-2-1-5-17-13(9)16/h1-6H,7H2,(H,18,20).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 370.15 g/mol, XLogP of 3.09, 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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 7867739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).