4-(2-nitroethyl)benzene-1,3-diol

C8H9NO4 — CID 11672781

IUPAC4-(2-nitroethyl)benzene-1,3-diol
SMILESO=[N+]([O-])CCc1ccc(O)cc1O
InChIInChI=1S/C8H9NO4/c10-7-2-1-6(8(11)5-7)3-4-9(12)13/h1-2,5,10-11H,3-4H2
InChIKeyRRZCKBKLLPGVHT-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.92
Rot. Bonds3

About 4-(2-nitroethyl)benzene-1,3-diol

4-(2-nitroethyl)benzene-1,3-diol (PubChem CID 11672781) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-(2-nitroethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(2-nitroethyl)benzene-1,3-diol
PubChem CID11672781
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-(2-nitroethyl)benzene-1,3-diol
SMILESO=[N+]([O-])CCc1ccc(O)cc1O
InChIInChI=1S/C8H9NO4/c10-7-2-1-6(8(11)5-7)3-4-9(12)13/h1-2,5,10-11H,3-4H2
InChIKeyRRZCKBKLLPGVHT-UHFFFAOYSA-N
XLogP0.92
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-nitroethyl)benzene-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitroethyl)benzene-1,3-diol?
The IUPAC name of 4-(2-nitroethyl)benzene-1,3-diol (CID 11672781) is 4-(2-nitroethyl)benzene-1,3-diol.
What is the SMILES notation for 4-(2-nitroethyl)benzene-1,3-diol?
The canonical SMILES for 4-(2-nitroethyl)benzene-1,3-diol is O=[N+]([O-])CCc1ccc(O)cc1O.
What is the InChIKey of 4-(2-nitroethyl)benzene-1,3-diol?
The InChIKey is RRZCKBKLLPGVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-7-2-1-6(8(11)5-7)3-4-9(12)13/h1-2,5,10-11H,3-4H2.
What are the key properties of 4-(2-nitroethyl)benzene-1,3-diol?
4-(2-nitroethyl)benzene-1,3-diol has a molecular weight of 183.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitroethyl)benzene-1,3-diol is sourced from PubChem (CID 11672781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).