3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid

C12H14N2O5 — CID 2942936

IUPAC3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-12(16)8-3-4-10(11(6-8)14(17)18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16)
InChIKeyXZOJOADZBOXPHS-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.88
Rot. Bonds5

About 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid

3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 2942936) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID2942936
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-12(16)8-3-4-10(11(6-8)14(17)18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16)
InChIKeyXZOJOADZBOXPHS-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid (CID 2942936) is 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is XZOJOADZBOXPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-12(16)8-3-4-10(11(6-8)14(17)18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16).
What are the key properties of 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid?
3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 2942936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).