2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

C15H14N2O3 — CID 83210010

IUPAC2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(Cc3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C15H14N2O3/c18-15-7-3-5-11-8-16(10-13(11)15)9-12-4-1-2-6-14(12)17(19)20/h1-2,4,6,8,10H,3,5,7,9H2
InChIKeyWQHDIQHWENTKFJ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.96
Rot. Bonds3

About 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83210010) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83210010
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(Cc3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C15H14N2O3/c18-15-7-3-5-11-8-16(10-13(11)15)9-12-4-1-2-6-14(12)17(19)20/h1-2,4,6,8,10H,3,5,7,9H2
InChIKeyWQHDIQHWENTKFJ-UHFFFAOYSA-N
XLogP2.96
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210011
2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83210971
2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 104792917
2-[(2-bromo-4-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208843
2-[(3-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208201
2-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206825
4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile
CID 83208607
2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208412
2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83209477
2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one
CID 139382363
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206534

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (CID 83210010) is 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(Cc3ccccc3[N+](=O)[O-])cc21.
What is the InChIKey of 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is WQHDIQHWENTKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-15-7-3-5-11-8-16(10-13(11)15)9-12-4-1-2-6-14(12)17(19)20/h1-2,4,6,8,10H,3,5,7,9H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 270.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83210010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).