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

C9H10N2O4 — CID 70169943

IUPAC3-(2-amino-2-nitroethyl)benzoic acid
SMILESNC(Cc1cccc(C(=O)O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-8(11(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,10H2,(H,12,13)
InChIKeyQMWFBPFFQYWCJQ-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.49
Rot. Bonds4

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

3-(2-amino-2-nitroethyl)benzoic acid (PubChem CID 70169943) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(2-amino-2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-amino-2-nitroethyl)benzoic acid
PubChem CID70169943
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-(2-amino-2-nitroethyl)benzoic acid
SMILESNC(Cc1cccc(C(=O)O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-8(11(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,10H2,(H,12,13)
InChIKeyQMWFBPFFQYWCJQ-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-(2-nitroethyl)benzoic acid
CID 55250732
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid
CID 67768463
magnesium;benzene-1,3-dicarboxylic acid;hydride;nitric acid
CID 173368565
3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 178063148
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
3-(2,5,5-trifluoropent-3-enyl)benzoic acid
CID 175473625
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-nitroethyl)benzoic acid?
The IUPAC name of 3-(2-amino-2-nitroethyl)benzoic acid (CID 70169943) is 3-(2-amino-2-nitroethyl)benzoic acid.
What is the SMILES notation for 3-(2-amino-2-nitroethyl)benzoic acid?
The canonical SMILES for 3-(2-amino-2-nitroethyl)benzoic acid is NC(Cc1cccc(C(=O)O)c1)[N+](=O)[O-].
What is the InChIKey of 3-(2-amino-2-nitroethyl)benzoic acid?
The InChIKey is QMWFBPFFQYWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-8(11(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,10H2,(H,12,13).
What are the key properties of 3-(2-amino-2-nitroethyl)benzoic acid?
3-(2-amino-2-nitroethyl)benzoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-nitroethyl)benzoic acid is sourced from PubChem (CID 70169943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).