3-(2-nitroethyl)benzoic acid

C9H9NO4 — CID 55250732

IUPAC3-(2-nitroethyl)benzoic acid
SMILESO=C(O)c1cccc(CC[N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-3,6H,4-5H2,(H,11,12)
InChIKeyQSQOWOLWGBJUIY-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.20
Rot. Bonds4

About 3-(2-nitroethyl)benzoic acid

3-(2-nitroethyl)benzoic acid (PubChem CID 55250732) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 3-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-nitroethyl)benzoic acid
PubChem CID55250732
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3-(2-nitroethyl)benzoic acid
SMILESO=C(O)c1cccc(CC[N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-3,6H,4-5H2,(H,11,12)
InChIKeyQSQOWOLWGBJUIY-UHFFFAOYSA-N
XLogP1.20
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid
CID 174999320
3-(2-amino-2-nitroethyl)benzoic acid
CID 70169943
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
4-hydroxy-3-(2-nitroethyl)benzoic acid
CID 174575556
2-amino-4-(2-nitroethyl)benzoic acid
CID 67245755
4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
magnesium;benzene-1,3-dicarboxylic acid;hydride;nitric acid
CID 173368565
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-ethylbenzoic acid;propane
CID 177324794
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroethyl)benzoic acid?
The IUPAC name of 3-(2-nitroethyl)benzoic acid (CID 55250732) is 3-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 3-(2-nitroethyl)benzoic acid?
The canonical SMILES for 3-(2-nitroethyl)benzoic acid is O=C(O)c1cccc(CC[N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitroethyl)benzoic acid?
The InChIKey is QSQOWOLWGBJUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-3,6H,4-5H2,(H,11,12).
What are the key properties of 3-(2-nitroethyl)benzoic acid?
3-(2-nitroethyl)benzoic acid has a molecular weight of 195.17 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 55250732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).