(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate

C17H12N2O6 — CID 7759660

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O6/c1-10-8-11(6-7-14(10)19(23)24)17(22)25-9-18-15(20)12-4-2-3-5-13(12)16(18)21/h2-8H,9H2,1H3
InChIKeyNKHHMDQPKQZHBF-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.31
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate

(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 7759660) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
PubChem CID7759660
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O6/c1-10-8-11(6-7-14(10)19(23)24)17(22)25-9-18-15(20)12-4-2-3-5-13(12)16(18)21/h2-8H,9H2,1H3
InChIKeyNKHHMDQPKQZHBF-UHFFFAOYSA-N
XLogP2.31
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.31
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'}

Analyze (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126184488
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate (CID 7759660) is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is NKHHMDQPKQZHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-10-8-11(6-7-14(10)19(23)24)17(22)25-9-18-15(20)12-4-2-3-5-13(12)16(18)21/h2-8H,9H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate?
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate has a molecular weight of 340.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7759660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).