nitro 4-amino-3-ethylbenzoate

C9H10N2O4 — CID 174312439

IUPACnitro 4-amino-3-ethylbenzoate
SMILESCCc1cc(C(=O)O[N+](=O)[O-])ccc1N
InChIInChI=1S/C9H10N2O4/c1-2-6-5-7(3-4-8(6)10)9(12)15-11(13)14/h3-5H,2,10H2,1H3
InChIKeyITLGXGMWRULPTJ-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.18
Rot. Bonds3

About nitro 4-amino-3-ethylbenzoate

nitro 4-amino-3-ethylbenzoate (PubChem CID 174312439) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is nitro 4-amino-3-ethylbenzoate.

Molecular Properties

Compound Namenitro 4-amino-3-ethylbenzoate
PubChem CID174312439
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namenitro 4-amino-3-ethylbenzoate
SMILESCCc1cc(C(=O)O[N+](=O)[O-])ccc1N
InChIInChI=1S/C9H10N2O4/c1-2-6-5-7(3-4-8(6)10)9(12)15-11(13)14/h3-5H,2,10H2,1H3
InChIKeyITLGXGMWRULPTJ-UHFFFAOYSA-N
XLogP1.18
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

nitro 3-amino-5-ethylbenzoate
CID 175244471
nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 174470686
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
CID 87266412
nitro 4-ethyl-3-(4-methoxyanilino)benzoate
CID 175309861
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
pentyl 4-amino-3-nitrobenzoate
CID 14047496
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
3-ethyl-4-nitrobenzamide
CID 67525718
nitro 2-carbonochloridoyl-3-ethylbenzoate
CID 174639850

Frequently Asked Questions

What is the IUPAC name of nitro 4-amino-3-ethylbenzoate?
The IUPAC name of nitro 4-amino-3-ethylbenzoate (CID 174312439) is nitro 4-amino-3-ethylbenzoate.
What is the SMILES notation for nitro 4-amino-3-ethylbenzoate?
The canonical SMILES for nitro 4-amino-3-ethylbenzoate is CCc1cc(C(=O)O[N+](=O)[O-])ccc1N.
What is the InChIKey of nitro 4-amino-3-ethylbenzoate?
The InChIKey is ITLGXGMWRULPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-2-6-5-7(3-4-8(6)10)9(12)15-11(13)14/h3-5H,2,10H2,1H3.
What are the key properties of nitro 4-amino-3-ethylbenzoate?
nitro 4-amino-3-ethylbenzoate has a molecular weight of 210.19 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 4-amino-3-ethylbenzoate is sourced from PubChem (CID 174312439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).