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

C20H20N2O4 — CID 1100888

IUPAC2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol
SMILESCC1(C)c2ccccc2N(CCO)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C20H20N2O4/c1-19(2)16-5-3-4-6-17(16)21(11-12-23)20(19)10-9-14-13-15(22(24)25)7-8-18(14)26-20/h3-10,13,23H,11-12H2,1-2H3/t20-/m1/s1
InChIKeyFGJPKPQMQFZPJY-HXUWFJFHSA-N
MW352.39 g/mol
LogP3.49
Rot. Bonds3

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

2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol (PubChem CID 1100888) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol
PubChem CID1100888
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol
SMILESCC1(C)c2ccccc2N(CCO)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C20H20N2O4/c1-19(2)16-5-3-4-6-17(16)21(11-12-23)20(19)10-9-14-13-15(22(24)25)7-8-18(14)26-20/h3-10,13,23H,11-12H2,1-2H3/t20-/m1/s1
InChIKeyFGJPKPQMQFZPJY-HXUWFJFHSA-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-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol?
The IUPAC name of 2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol (CID 1100888) is 2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol.
What is the SMILES notation for 2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol?
The canonical SMILES for 2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol is CC1(C)c2ccccc2N(CCO)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol?
The InChIKey is FGJPKPQMQFZPJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-19(2)16-5-3-4-6-17(16)21(11-12-23)20(19)10-9-14-13-15(22(24)25)7-8-18(14)26-20/h3-10,13,23H,11-12H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol?
2-[(2R)-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-[(2R)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethanol is sourced from PubChem (CID 1100888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).