(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate

C15H13N3O5 — CID 7149074

IUPAC(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C15H13N3O5/c16-13-8-11(18(21)22)6-7-12(13)15(20)23-9-14(19)17-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,19)
InChIKeyOVMGUVKKVXKAIL-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.97
Rot. Bonds5

About (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate

(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate (PubChem CID 7149074) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
PubChem CID7149074
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C15H13N3O5/c16-13-8-11(18(21)22)6-7-12(13)15(20)23-9-14(19)17-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,19)
InChIKeyOVMGUVKKVXKAIL-UHFFFAOYSA-N
XLogP1.97
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.97
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-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
CID 7149101
[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149114
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808734

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate (CID 7149074) is (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate is Nc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate?
The InChIKey is OVMGUVKKVXKAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c16-13-8-11(18(21)22)6-7-12(13)15(20)23-9-14(19)17-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,19).
What are the key properties of (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate?
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate has a molecular weight of 315.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7149074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).