3-amino-2-hydroxy-5-nitrobenzoic acid

C7H6N2O5 — CID 5095842

IUPAC3-amino-2-hydroxy-5-nitrobenzoic acid
SMILESNc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIInChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)
InChIKeyJFTUSFFYSRNFBA-UHFFFAOYSA-N
MW198.13 g/mol
LogP0.58
Rot. Bonds2

About 3-amino-2-hydroxy-5-nitrobenzoic acid

3-amino-2-hydroxy-5-nitrobenzoic acid (PubChem CID 5095842) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is 3-amino-2-hydroxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-amino-2-hydroxy-5-nitrobenzoic acid
PubChem CID5095842
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Name3-amino-2-hydroxy-5-nitrobenzoic acid
SMILESNc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIInChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)
InChIKeyJFTUSFFYSRNFBA-UHFFFAOYSA-N
XLogP0.58
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-amino-2-hydroxy-5-nitrobenzoic acid?
The IUPAC name of 3-amino-2-hydroxy-5-nitrobenzoic acid (CID 5095842) is 3-amino-2-hydroxy-5-nitrobenzoic acid.
What is the SMILES notation for 3-amino-2-hydroxy-5-nitrobenzoic acid?
The canonical SMILES for 3-amino-2-hydroxy-5-nitrobenzoic acid is Nc1cc([N+](=O)[O-])cc(C(=O)O)c1O.
What is the InChIKey of 3-amino-2-hydroxy-5-nitrobenzoic acid?
The InChIKey is JFTUSFFYSRNFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12).
What are the key properties of 3-amino-2-hydroxy-5-nitrobenzoic acid?
3-amino-2-hydroxy-5-nitrobenzoic acid has a molecular weight of 198.13 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-5-nitrobenzoic acid is sourced from PubChem (CID 5095842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).