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

C15H12ClN3O5 — CID 7864641

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O5/c16-9-5-6-10(11(17)7-9)15(21)24-8-14(20)18-12-3-1-2-4-13(12)19(22)23/h1-7H,8,17H2,(H,18,20)
InChIKeyDUUSMKCYHNSTBR-UHFFFAOYSA-N
MW349.73 g/mol
LogP2.63
Rot. Bonds5

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

[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7864641) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7864641
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O5/c16-9-5-6-10(11(17)7-9)15(21)24-8-14(20)18-12-3-1-2-4-13(12)19(22)23/h1-7H,8,17H2,(H,18,20)
InChIKeyDUUSMKCYHNSTBR-UHFFFAOYSA-N
XLogP2.63
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.63
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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864360
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7864641) is [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is DUUSMKCYHNSTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c16-9-5-6-10(11(17)7-9)15(21)24-8-14(20)18-12-3-1-2-4-13(12)19(22)23/h1-7H,8,17H2,(H,18,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 349.73 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7864641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).