chempirical

2-(3',3'-Dimethyl-6-nitrospiro(1-benzopyran-2,2'-indol)-1'(3'H)-yl)ethan-1-ol

C20H20N2O4CAS 16111-07-2352.39 g/mol

Open in Covalent MOL file
NON+OO−OH
AlcoholAlkeneEtherNitroTertiary amine

Properties

Molecular formula
C20H20N2O4
Molar mass
352.39 g/mol
Exact mass
352.1423 Da
logP
3.49Crippen estimate
Polar surface area
75.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
16111-07-2
SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C=CC(=C4)[N+](=O)[O-])CCO)C
InChIKey
FGJPKPQMQFZPJY-UHFFFAOYSA-N
InChI
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

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Names and synonyms

1 names
  • 3',3'-Dimethyl-6-nitro-spiro[2H-1-benzopyran-2,2'-indoline]-1'-ethanol

Work with 2-(3',3'-Dimethyl-6-nitrospiro(1-benzopyran-2,2'-indol)-1'(3'H)-yl)ethan-1-ol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1′,3′-Dihydro-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-[2H]indole]1498-88-072 % similar HC Yellow 459820-43-834 % similar 2-[(2,4-Dinitrophenyl)amino]ethanol1945-92-233 % similar 1-Methoxy-4-nitro-2-(trifluoromethyl)benzene654-76-233 % similar 2-Bromo-1-methoxy-4-nitrobenzene5197-28-432 % similar 5-Nitroguaiacol636-93-132 % similar 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-732 % similar 6-Nitro-1,3-benzodioxole2620-44-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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