(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol

C13H15NO3 — CID 162394396

IUPAC(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol
SMILESO=[N+]([O-])c1c2c(cc3c1CC(CO)C3)CCC2
InChIInChI=1S/C13H15NO3/c15-7-8-4-10-6-9-2-1-3-11(9)13(14(16)17)12(10)5-8/h6,8,15H,1-5,7H2
InChIKeyGPZUKFFJLZUJRQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.79
Rot. Bonds2

About (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol

(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol (PubChem CID 162394396) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol.

Molecular Properties

Compound Name(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol
PubChem CID162394396
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol
SMILESO=[N+]([O-])c1c2c(cc3c1CC(CO)C3)CCC2
InChIInChI=1S/C13H15NO3/c15-7-8-4-10-6-9-2-1-3-11(9)13(14(16)17)12(10)5-8/h6,8,15H,1-5,7H2
InChIKeyGPZUKFFJLZUJRQ-UHFFFAOYSA-N
XLogP1.79
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol 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-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol?
The IUPAC name of (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol (CID 162394396) is (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol.
What is the SMILES notation for (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol?
The canonical SMILES for (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol is O=[N+]([O-])c1c2c(cc3c1CC(CO)C3)CCC2.
What is the InChIKey of (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol?
The InChIKey is GPZUKFFJLZUJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-7-8-4-10-6-9-2-1-3-11(9)13(14(16)17)12(10)5-8/h6,8,15H,1-5,7H2.
What are the key properties of (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol?
(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol has a molecular weight of 233.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol is sourced from PubChem (CID 162394396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).