2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol

C20H20N2O4 — CID 54462986

IUPAC2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2N(CCO)C12C=Cc1ccccc1O2
InChIInChI=1S/C20H20N2O4/c1-19(2)16-8-7-15(22(24)25)13-17(16)21(11-12-23)20(19)10-9-14-5-3-4-6-18(14)26-20/h3-10,13,23H,11-12H2,1-2H3
InChIKeyXCXFGLFSNGDZJT-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.49
Rot. Bonds3

About 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol

2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol (PubChem CID 54462986) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol.

Molecular Properties

Compound Name2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
PubChem CID54462986
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2N(CCO)C12C=Cc1ccccc1O2
InChIInChI=1S/C20H20N2O4/c1-19(2)16-8-7-15(22(24)25)13-17(16)21(11-12-23)20(19)10-9-14-5-3-4-6-18(14)26-20/h3-10,13,23H,11-12H2,1-2H3
InChIKeyXCXFGLFSNGDZJT-UHFFFAOYSA-N
XLogP3.49
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
The IUPAC name of 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol (CID 54462986) is 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol.
What is the SMILES notation for 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
The canonical SMILES for 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol is CC1(C)c2ccc([N+](=O)[O-])cc2N(CCO)C12C=Cc1ccccc1O2.
What is the InChIKey of 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
The InChIKey is XCXFGLFSNGDZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-19(2)16-8-7-15(22(24)25)13-17(16)21(11-12-23)20(19)10-9-14-5-3-4-6-18(14)26-20/h3-10,13,23H,11-12H2,1-2H3.
What are the key properties of 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol?
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol has a molecular weight of 352.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol is sourced from PubChem (CID 54462986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).