ethyl 3-amino-5-nitrobenzoate

C9H10N2O4 — CID 826201

IUPACethyl 3-amino-5-nitrobenzoate
SMILESCCOC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2,10H2,1H3
InChIKeyDJOFAKOEQNUEAK-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.35
Rot. Bonds3

About ethyl 3-amino-5-nitrobenzoate

ethyl 3-amino-5-nitrobenzoate (PubChem CID 826201) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is ethyl 3-amino-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-nitrobenzoate
PubChem CID826201
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Nameethyl 3-amino-5-nitrobenzoate
SMILESCCOC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2,10H2,1H3
InChIKeyDJOFAKOEQNUEAK-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-nitrobenzoate?
The IUPAC name of ethyl 3-amino-5-nitrobenzoate (CID 826201) is ethyl 3-amino-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-amino-5-nitrobenzoate?
The canonical SMILES for ethyl 3-amino-5-nitrobenzoate is CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-amino-5-nitrobenzoate?
The InChIKey is DJOFAKOEQNUEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2,10H2,1H3.
What are the key properties of ethyl 3-amino-5-nitrobenzoate?
ethyl 3-amino-5-nitrobenzoate has a molecular weight of 210.19 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-nitrobenzoate is sourced from PubChem (CID 826201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).