6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one

C16H17NO6 — CID 143544521

IUPAC6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one
SMILESCC(C)COC1OC1Cc1ccc2c(=O)occc2c1[N+](=O)[O-]
InChIInChI=1S/C16H17NO6/c1-9(2)8-22-16-13(23-16)7-10-3-4-12-11(14(10)17(19)20)5-6-21-15(12)18/h3-6,9,13,16H,7-8H2,1-2H3
InChIKeyVCEMDVLGFJZLRO-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.64
Rot. Bonds6

About 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one

6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one (PubChem CID 143544521) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one.

Molecular Properties

Compound Name6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one
PubChem CID143544521
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one
SMILESCC(C)COC1OC1Cc1ccc2c(=O)occc2c1[N+](=O)[O-]
InChIInChI=1S/C16H17NO6/c1-9(2)8-22-16-13(23-16)7-10-3-4-12-11(14(10)17(19)20)5-6-21-15(12)18/h3-6,9,13,16H,7-8H2,1-2H3
InChIKeyVCEMDVLGFJZLRO-UHFFFAOYSA-N
XLogP2.64
TPSA95.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-nitroisochromen-1-one
CID 59515784
3-(2-methylpropoxy)-2-nitroaniline
CID 80860372
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
6-(bromomethyl)-5-nitro-2-phenylquinoline
CID 24976863
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-(5-nitro-2-oxochromen-6-yl)ethyl acetate
CID 59776424
6-(2-hydroxyethyl)-5-nitrochromen-2-one
CID 59776451
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 157212667
1,2-dichloro-3-(2-methylpropoxy)-4-nitrobenzene
CID 10332995
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
CID 91725539

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one?
The IUPAC name of 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one (CID 143544521) is 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one.
What is the SMILES notation for 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one?
The canonical SMILES for 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one is CC(C)COC1OC1Cc1ccc2c(=O)occc2c1[N+](=O)[O-].
What is the InChIKey of 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one?
The InChIKey is VCEMDVLGFJZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-9(2)8-22-16-13(23-16)7-10-3-4-12-11(14(10)17(19)20)5-6-21-15(12)18/h3-6,9,13,16H,7-8H2,1-2H3.
What are the key properties of 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one?
6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one has a molecular weight of 319.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-methylpropoxy)oxiran-2-yl]methyl]-5-nitroisochromen-1-one is sourced from PubChem (CID 143544521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).