nitro 4-ethyl-3-(4-methoxyanilino)benzoate

C16H16N2O5 — CID 175309861

IUPACnitro 4-ethyl-3-(4-methoxyanilino)benzoate
SMILESCCc1ccc(C(=O)O[N+](=O)[O-])cc1Nc1ccc(OC)cc1
InChIInChI=1S/C16H16N2O5/c1-3-11-4-5-12(16(19)23-18(20)21)10-15(11)17-13-6-8-14(22-2)9-7-13/h4-10,17H,3H2,1-2H3
InChIKeyBFFZUZPYPIKUBH-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.35
Rot. Bonds6

About nitro 4-ethyl-3-(4-methoxyanilino)benzoate

nitro 4-ethyl-3-(4-methoxyanilino)benzoate (PubChem CID 175309861) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is nitro 4-ethyl-3-(4-methoxyanilino)benzoate.

Molecular Properties

Compound Namenitro 4-ethyl-3-(4-methoxyanilino)benzoate
PubChem CID175309861
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namenitro 4-ethyl-3-(4-methoxyanilino)benzoate
SMILESCCc1ccc(C(=O)O[N+](=O)[O-])cc1Nc1ccc(OC)cc1
InChIInChI=1S/C16H16N2O5/c1-3-11-4-5-12(16(19)23-18(20)21)10-15(11)17-13-6-8-14(22-2)9-7-13/h4-10,17H,3H2,1-2H3
InChIKeyBFFZUZPYPIKUBH-UHFFFAOYSA-N
XLogP3.35
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
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

methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
nitro 4-amino-3-ethylbenzoate
CID 174312439
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
N-[5-(2-ethylanilino)-2-pyridinyl]-4-methoxybenzamide
CID 113032411

Frequently Asked Questions

What is the IUPAC name of nitro 4-ethyl-3-(4-methoxyanilino)benzoate?
The IUPAC name of nitro 4-ethyl-3-(4-methoxyanilino)benzoate (CID 175309861) is nitro 4-ethyl-3-(4-methoxyanilino)benzoate.
What is the SMILES notation for nitro 4-ethyl-3-(4-methoxyanilino)benzoate?
The canonical SMILES for nitro 4-ethyl-3-(4-methoxyanilino)benzoate is CCc1ccc(C(=O)O[N+](=O)[O-])cc1Nc1ccc(OC)cc1.
What is the InChIKey of nitro 4-ethyl-3-(4-methoxyanilino)benzoate?
The InChIKey is BFFZUZPYPIKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-11-4-5-12(16(19)23-18(20)21)10-15(11)17-13-6-8-14(22-2)9-7-13/h4-10,17H,3H2,1-2H3.
What are the key properties of nitro 4-ethyl-3-(4-methoxyanilino)benzoate?
nitro 4-ethyl-3-(4-methoxyanilino)benzoate has a molecular weight of 316.31 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 4-ethyl-3-(4-methoxyanilino)benzoate is sourced from PubChem (CID 175309861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).