4-amino-3-(2-nitroethyl)benzoic acid

C9H10N2O4 — CID 67243487

IUPAC4-amino-3-(2-nitroethyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1CC[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-8-2-1-7(9(12)13)5-6(8)3-4-11(14)15/h1-2,5H,3-4,10H2,(H,12,13)
InChIKeyYCBXZVQZXAJQOV-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.79
Rot. Bonds4

About 4-amino-3-(2-nitroethyl)benzoic acid

4-amino-3-(2-nitroethyl)benzoic acid (PubChem CID 67243487) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-amino-3-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-nitroethyl)benzoic acid
PubChem CID67243487
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name4-amino-3-(2-nitroethyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1CC[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-8-2-1-7(9(12)13)5-6(8)3-4-11(14)15/h1-2,5H,3-4,10H2,(H,12,13)
InChIKeyYCBXZVQZXAJQOV-UHFFFAOYSA-N
XLogP0.79
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-amino-3-(2-nitroethyl)benzoic acid?
The IUPAC name of 4-amino-3-(2-nitroethyl)benzoic acid (CID 67243487) is 4-amino-3-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-nitroethyl)benzoic acid?
The canonical SMILES for 4-amino-3-(2-nitroethyl)benzoic acid is Nc1ccc(C(=O)O)cc1CC[N+](=O)[O-].
What is the InChIKey of 4-amino-3-(2-nitroethyl)benzoic acid?
The InChIKey is YCBXZVQZXAJQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-8-2-1-7(9(12)13)5-6(8)3-4-11(14)15/h1-2,5H,3-4,10H2,(H,12,13).
What are the key properties of 4-amino-3-(2-nitroethyl)benzoic acid?
4-amino-3-(2-nitroethyl)benzoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 67243487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).