ethyl 4-(2-amino-4-nitroanilino)benzoate

C15H15N3O4 — CID 54442063

IUPACethyl 4-(2-amino-4-nitroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C15H15N3O4/c1-2-22-15(19)10-3-5-11(6-4-10)17-14-8-7-12(18(20)21)9-13(14)16/h3-9,17H,2,16H2,1H3
InChIKeyWOUUXKDUWGWFPD-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-(2-amino-4-nitroanilino)benzoate

ethyl 4-(2-amino-4-nitroanilino)benzoate (PubChem CID 54442063) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-nitroanilino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-nitroanilino)benzoate
PubChem CID54442063
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 4-(2-amino-4-nitroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C15H15N3O4/c1-2-22-15(19)10-3-5-11(6-4-10)17-14-8-7-12(18(20)21)9-13(14)16/h3-9,17H,2,16H2,1H3
InChIKeyWOUUXKDUWGWFPD-UHFFFAOYSA-N
XLogP3.10
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.10
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

ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate
CID 89343263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-nitroanilino)benzoate?
The IUPAC name of ethyl 4-(2-amino-4-nitroanilino)benzoate (CID 54442063) is ethyl 4-(2-amino-4-nitroanilino)benzoate.
What is the SMILES notation for ethyl 4-(2-amino-4-nitroanilino)benzoate?
The canonical SMILES for ethyl 4-(2-amino-4-nitroanilino)benzoate is CCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1.
What is the InChIKey of ethyl 4-(2-amino-4-nitroanilino)benzoate?
The InChIKey is WOUUXKDUWGWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-2-22-15(19)10-3-5-11(6-4-10)17-14-8-7-12(18(20)21)9-13(14)16/h3-9,17H,2,16H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-nitroanilino)benzoate?
ethyl 4-(2-amino-4-nitroanilino)benzoate has a molecular weight of 301.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-nitroanilino)benzoate is sourced from PubChem (CID 54442063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).