3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid

C10H10N2O8 — CID 88792928

IUPAC3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid
SMILESO=C(CC(O)(O)O)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O8/c13-7(4-10(16,17)18)11-8-5(9(14)15)2-1-3-6(8)12(19)20/h1-3,16-18H,4H2,(H,11,13)(H,14,15)
InChIKeyHOCAZNNTJXCARU-UHFFFAOYSA-N
MW286.20 g/mol
LogP-0.75
Rot. Bonds5

About 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid

3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid (PubChem CID 88792928) has the molecular formula C10H10N2O8 and a molecular weight of 286.20 g/mol. Its IUPAC name is 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid
PubChem CID88792928
Molecular FormulaC10H10N2O8
Molecular Weight286.20 g/mol
Exact Mass286.04
IUPAC Name3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid
SMILESO=C(CC(O)(O)O)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O8/c13-7(4-10(16,17)18)11-8-5(9(14)15)2-1-3-6(8)12(19)20/h1-3,16-18H,4H2,(H,11,13)(H,14,15)
InChIKeyHOCAZNNTJXCARU-UHFFFAOYSA-N
XLogP-0.75
TPSA170.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid?
The IUPAC name of 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid (CID 88792928) is 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid.
What is the SMILES notation for 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid?
The canonical SMILES for 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid is O=C(CC(O)(O)O)Nc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid?
The InChIKey is HOCAZNNTJXCARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O8/c13-7(4-10(16,17)18)11-8-5(9(14)15)2-1-3-6(8)12(19)20/h1-3,16-18H,4H2,(H,11,13)(H,14,15).
What are the key properties of 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid?
3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid has a molecular weight of 286.20 g/mol, XLogP of -0.75, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid is sourced from PubChem (CID 88792928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).