2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

C16H16N2O3 — CID 83210011

IUPAC2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESCc1c(Cn2cc3c(c2)C(=O)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11-12(4-2-6-15(11)18(20)21)8-17-9-13-5-3-7-16(19)14(13)10-17/h2,4,6,9-10H,3,5,7-8H2,1H3
InChIKeyUPYHDRWWDONMEU-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.27
Rot. Bonds3

About 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83210011) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83210011
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESCc1c(Cn2cc3c(c2)C(=O)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11-12(4-2-6-15(11)18(20)21)8-17-9-13-5-3-7-16(19)14(13)10-17/h2,4,6,9-10H,3,5,7-8H2,1H3
InChIKeyUPYHDRWWDONMEU-UHFFFAOYSA-N
XLogP3.27
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.27
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-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210010
2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83209477
2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 104792917
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 66406715
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 79098208
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83210971
2-[(2-bromo-4-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208843
1-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 60505069
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (CID 83210011) is 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is Cc1c(Cn2cc3c(c2)C(=O)CCC3)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is UPYHDRWWDONMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-12(4-2-6-15(11)18(20)21)8-17-9-13-5-3-7-16(19)14(13)10-17/h2,4,6,9-10H,3,5,7-8H2,1H3.
What are the key properties of 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 284.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83210011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).