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'}

Analyze 5-(hydroxymethyl)-3-nitrobenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid
CID 18990355
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
CID 165351606
5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol
CID 57062286
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390
4-fluoro-2-(hydroxymethyl)-6-nitrophenol
CID 117280586
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100

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).