(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene

C16H15NO3 — CID 15425708

IUPAC(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C16H15NO3/c1-11-15-5-3-2-4-13(15)10-16(20-11)12-6-8-14(9-7-12)17(18)19/h2-9,11,16H,10H2,1H3/t11-,16+/m0/s1
InChIKeyGDDKYCAGXJXFHO-MEDUHNTESA-N
MW269.30 g/mol
LogP3.97
Rot. Bonds2

About (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene

(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene (PubChem CID 15425708) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
PubChem CID15425708
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C16H15NO3/c1-11-15-5-3-2-4-13(15)10-16(20-11)12-6-8-14(9-7-12)17(18)19/h2-9,11,16H,10H2,1H3/t11-,16+/m0/s1
InChIKeyGDDKYCAGXJXFHO-MEDUHNTESA-N
XLogP3.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
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'}

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Related Compounds

3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one
CID 10970249
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 6429796
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
(2R,5S)-2-(2-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 765982
(2R,5S)-2-(2-chlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 726620
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide
CID 617357
(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
CID 129404314
4-methylidene-2-(4-nitrophenyl)-6-propyloxane
CID 102507433

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene (CID 15425708) is (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene is C[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2ccccc21.
What is the InChIKey of (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
The InChIKey is GDDKYCAGXJXFHO-MEDUHNTESA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-15-5-3-2-4-13(15)10-16(20-11)12-6-8-14(9-7-12)17(18)19/h2-9,11,16H,10H2,1H3/t11-,16+/m0/s1.
What are the key properties of (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene?
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene has a molecular weight of 269.30 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 15425708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).