ethyl 2-(N-aminoanilino)-5-nitrobenzoate

C15H15N3O4 — CID 71540909

IUPACethyl 2-(N-aminoanilino)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1N(N)c1ccccc1
InChIInChI=1S/C15H15N3O4/c1-2-22-15(19)13-10-12(18(20)21)8-9-14(13)17(16)11-6-4-3-5-7-11/h3-10H,2,16H2,1H3
InChIKeyXLXRPQGCQXAULY-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.78
Rot. Bonds5

About ethyl 2-(N-aminoanilino)-5-nitrobenzoate

ethyl 2-(N-aminoanilino)-5-nitrobenzoate (PubChem CID 71540909) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 2-(N-aminoanilino)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(N-aminoanilino)-5-nitrobenzoate
PubChem CID71540909
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 2-(N-aminoanilino)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1N(N)c1ccccc1
InChIInChI=1S/C15H15N3O4/c1-2-22-15(19)13-10-12(18(20)21)8-9-14(13)17(16)11-6-4-3-5-7-11/h3-10H,2,16H2,1H3
InChIKeyXLXRPQGCQXAULY-UHFFFAOYSA-N
XLogP2.78
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
5-nitro-2-(N-propylanilino)benzoic acid
CID 54352931
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
CID 174453644
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-aminoanilino)-5-nitrobenzoate?
The IUPAC name of ethyl 2-(N-aminoanilino)-5-nitrobenzoate (CID 71540909) is ethyl 2-(N-aminoanilino)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(N-aminoanilino)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(N-aminoanilino)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1N(N)c1ccccc1.
What is the InChIKey of ethyl 2-(N-aminoanilino)-5-nitrobenzoate?
The InChIKey is XLXRPQGCQXAULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-2-22-15(19)13-10-12(18(20)21)8-9-14(13)17(16)11-6-4-3-5-7-11/h3-10H,2,16H2,1H3.
What are the key properties of ethyl 2-(N-aminoanilino)-5-nitrobenzoate?
ethyl 2-(N-aminoanilino)-5-nitrobenzoate has a molecular weight of 301.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-aminoanilino)-5-nitrobenzoate is sourced from PubChem (CID 71540909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).