[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C16H13Cl2N3O5 — CID 7262490

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O5/c1-19-13-4-2-9(6-14(13)21(24)25)16(23)26-8-15(22)20-12-5-3-10(17)7-11(12)18/h2-7,19H,8H2,1H3,(H,20,22)
InChIKeyFMPVHMCCZSHJCZ-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.74
Rot. Bonds6

About [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262490) has the molecular formula C16H13Cl2N3O5 and a molecular weight of 398.20 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262490
Molecular FormulaC16H13Cl2N3O5
Molecular Weight398.20 g/mol
Exact Mass397.02
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O5/c1-19-13-4-2-9(6-14(13)21(24)25)16(23)26-8-15(22)20-12-5-3-10(17)7-11(12)18/h2-7,19H,8H2,1H3,(H,20,22)
InChIKeyFMPVHMCCZSHJCZ-UHFFFAOYSA-N
XLogP3.74
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.74
H-Bond Donors ≤ 52
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-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[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-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 28601942
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7262490) is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is FMPVHMCCZSHJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5/c1-19-13-4-2-9(6-14(13)21(24)25)16(23)26-8-15(22)20-12-5-3-10(17)7-11(12)18/h2-7,19H,8H2,1H3,(H,20,22).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 398.20 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).