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

C9H10N2O4 — CID 67245755

IUPAC2-amino-4-(2-nitroethyl)benzoic acid
SMILESNc1cc(CC[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H10N2O4/c10-8-5-6(3-4-11(14)15)1-2-7(8)9(12)13/h1-2,5H,3-4,10H2,(H,12,13)
InChIKeyMUBBYXYPGGCZIX-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.79
Rot. Bonds4

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

2-amino-4-(2-nitroethyl)benzoic acid (PubChem CID 67245755) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-amino-4-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(2-nitroethyl)benzoic acid
PubChem CID67245755
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-amino-4-(2-nitroethyl)benzoic acid
SMILESNc1cc(CC[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H10N2O4/c10-8-5-6(3-4-11(14)15)1-2-7(8)9(12)13/h1-2,5H,3-4,10H2,(H,12,13)
InChIKeyMUBBYXYPGGCZIX-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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Related Compounds

2-amino-4-(2-iodoethyl)benzoic acid
CID 150187722
2-chloro-5-(2-nitroethyl)benzamide
CID 57071444
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
3-(2-nitroethyl)benzoic acid
CID 55250732
4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
[4-(2-nitroethyl)phenyl]methanol
CID 58219289
2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid
CID 174435734
2-hydroxy-4-(nitromethyl)benzoic acid
CID 19879867
2-amino-4-(phenylsulfanylmethyl)benzoic acid
CID 142690990
cesium 3-amino-4-carboxyphenolate
CID 23698247
2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
CID 172783292
4-but-3-enyl-2-nitrobenzoic acid
CID 174589047

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-nitroethyl)benzoic acid?
The IUPAC name of 2-amino-4-(2-nitroethyl)benzoic acid (CID 67245755) is 2-amino-4-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(2-nitroethyl)benzoic acid?
The canonical SMILES for 2-amino-4-(2-nitroethyl)benzoic acid is Nc1cc(CC[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(2-nitroethyl)benzoic acid?
The InChIKey is MUBBYXYPGGCZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-8-5-6(3-4-11(14)15)1-2-7(8)9(12)13/h1-2,5H,3-4,10H2,(H,12,13).
What are the key properties of 2-amino-4-(2-nitroethyl)benzoic acid?
2-amino-4-(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 2-amino-4-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 67245755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).