(2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C18H14N2O6 — CID 7796960

IUPAC(2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccccc1COC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H14N2O6/c1-11-4-2-3-5-12(11)10-26-16(21)9-19-17(22)14-7-6-13(20(24)25)8-15(14)18(19)23/h2-8H,9-10H2,1H3
InChIKeyUZJVVHKYGKAHOD-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.24
Rot. Bonds5

About (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

(2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7796960) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID7796960
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccccc1COC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H14N2O6/c1-11-4-2-3-5-12(11)10-26-16(21)9-19-17(22)14-7-6-13(20(24)25)8-15(14)18(19)23/h2-8H,9-10H2,1H3
InChIKeyUZJVVHKYGKAHOD-UHFFFAOYSA-N
XLogP2.24
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.24
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 7796960) is (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is Cc1ccccc1COC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is UZJVVHKYGKAHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-11-4-2-3-5-12(11)10-26-16(21)9-19-17(22)14-7-6-13(20(24)25)8-15(14)18(19)23/h2-8H,9-10H2,1H3.
What are the key properties of (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
(2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 354.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7796960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).