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

C15H10Cl2N2O5 — CID 7797067

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10Cl2N2O5/c16-10-3-1-9(2-4-10)15(21)24-8-14(20)18-13-6-5-11(19(22)23)7-12(13)17/h1-7H,8H2,(H,18,20)
InChIKeyOWJBVRQNAYKSKB-UHFFFAOYSA-N
MW369.16 g/mol
LogP3.70
Rot. Bonds5

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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 7797067) has the molecular formula C15H10Cl2N2O5 and a molecular weight of 369.16 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
PubChem CID7797067
Molecular FormulaC15H10Cl2N2O5
Molecular Weight369.16 g/mol
Exact Mass368.00
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10Cl2N2O5/c16-10-3-1-9(2-4-10)15(21)24-8-14(20)18-13-6-5-11(19(22)23)7-12(13)17/h1-7H,8H2,(H,18,20)
InChIKeyOWJBVRQNAYKSKB-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] pyridine-4-carboxylate
CID 3577084
[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
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656646
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] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589080
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate (CID 7797067) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is OWJBVRQNAYKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O5/c16-10-3-1-9(2-4-10)15(21)24-8-14(20)18-13-6-5-11(19(22)23)7-12(13)17/h1-7H,8H2,(H,18,20).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 369.16 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 7797067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).