5-(hydroxymethyl)-3-nitrobenzene-1,2-diol

C7H7NO5 — CID 18990374

IUPAC5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(CO)cc(O)c1O
InChIInChI=1S/C7H7NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-2,9-11H,3H2
InChIKeyALWIABFWRLEAKP-UHFFFAOYSA-N
MW185.13 g/mol
LogP0.50
Rot. Bonds2

About 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol

5-(hydroxymethyl)-3-nitrobenzene-1,2-diol (PubChem CID 18990374) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
PubChem CID18990374
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(CO)cc(O)c1O
InChIInChI=1S/C7H7NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-2,9-11H,3H2
InChIKeyALWIABFWRLEAKP-UHFFFAOYSA-N
XLogP0.50
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol (CID 18990374) is 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(CO)cc(O)c1O.
What is the InChIKey of 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol?
The InChIKey is ALWIABFWRLEAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-2,9-11H,3H2.
What are the key properties of 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol?
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol has a molecular weight of 185.13 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 18990374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).