[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C15H11Cl2N3O5 — CID 7864629

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O5/c16-8-1-3-10(11(18)5-8)15(22)25-7-14(21)19-12-4-2-9(17)6-13(12)20(23)24/h1-6H,7,18H2,(H,19,21)
InChIKeySINIEPJAGYIATK-UHFFFAOYSA-N
MW384.18 g/mol
LogP3.28
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7864629) has the molecular formula C15H11Cl2N3O5 and a molecular weight of 384.18 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7864629
Molecular FormulaC15H11Cl2N3O5
Molecular Weight384.18 g/mol
Exact Mass383.01
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O5/c16-8-1-3-10(11(18)5-8)15(22)25-7-14(21)19-12-4-2-9(17)6-13(12)20(23)24/h1-6H,7,18H2,(H,19,21)
InChIKeySINIEPJAGYIATK-UHFFFAOYSA-N
XLogP3.28
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864360
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[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-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7864629) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is SINIEPJAGYIATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O5/c16-8-1-3-10(11(18)5-8)15(22)25-7-14(21)19-12-4-2-9(17)6-13(12)20(23)24/h1-6H,7,18H2,(H,19,21).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 384.18 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 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-amino-4-chlorobenzoate is sourced from PubChem (CID 7864629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).