4-(2-nitropropyl)benzene-1,2-diol

C9H11NO4 — CID 24721336

IUPAC4-(2-nitropropyl)benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3
InChIKeyBGGUEQUJLQACGS-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.31
Rot. Bonds3

About 4-(2-nitropropyl)benzene-1,2-diol

4-(2-nitropropyl)benzene-1,2-diol (PubChem CID 24721336) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(2-nitropropyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-nitropropyl)benzene-1,2-diol
PubChem CID24721336
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-(2-nitropropyl)benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3
InChIKeyBGGUEQUJLQACGS-UHFFFAOYSA-N
XLogP1.31
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(2-nitropropyl)benzene-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-(2-nitropropyl)phenol
CID 55250663
2-(2-nitropropyl)naphthalene
CID 102503616
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-(2-nitropropyl)aniline
CID 14004210
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
1-fluoro-3-(2-nitropropyl)benzene
CID 24721350
1-iodo-3-(2-nitropropyl)benzene
CID 135070744
3-(2-nitropropyl)aniline
CID 11629694
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
CID 150524950
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitropropyl)benzene-1,2-diol?
The IUPAC name of 4-(2-nitropropyl)benzene-1,2-diol (CID 24721336) is 4-(2-nitropropyl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-nitropropyl)benzene-1,2-diol?
The canonical SMILES for 4-(2-nitropropyl)benzene-1,2-diol is CC(Cc1ccc(O)c(O)c1)[N+](=O)[O-].
What is the InChIKey of 4-(2-nitropropyl)benzene-1,2-diol?
The InChIKey is BGGUEQUJLQACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3.
What are the key properties of 4-(2-nitropropyl)benzene-1,2-diol?
4-(2-nitropropyl)benzene-1,2-diol has a molecular weight of 197.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitropropyl)benzene-1,2-diol is sourced from PubChem (CID 24721336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).