2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate

C15H8N3O6- — CID 7284933

IUPAC2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(Nc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C15H9N3O6/c19-13-11-6-1-8(15(21)22)7-12(11)14(20)17(13)16-9-2-4-10(5-3-9)18(23)24/h1-7,16H,(H,21,22)/p-1
InChIKeyMVHZFOIRVJMQON-UHFFFAOYSA-M
MW326.24 g/mol
LogP0.58
Rot. Bonds4

About 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate

2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7284933) has the molecular formula C15H8N3O6- and a molecular weight of 326.24 g/mol. Its IUPAC name is 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7284933
Molecular FormulaC15H8N3O6-
Molecular Weight326.24 g/mol
Exact Mass326.04
IUPAC Name2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(Nc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C15H9N3O6/c19-13-11-6-1-8(15(21)22)7-12(11)14(20)17(13)16-9-2-4-10(5-3-9)18(23)24/h1-7,16H,(H,21,22)/p-1
InChIKeyMVHZFOIRVJMQON-UHFFFAOYSA-M
XLogP0.58
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate 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

2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
CID 7123042
2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124133
4-nitrobenzoate;vanadium
CID 172712620
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
4-(4-nitrobenzoyl)benzoate
CID 6943506
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 43025507
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate (CID 7284933) is 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N(Nc1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MVHZFOIRVJMQON-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9N3O6/c19-13-11-6-1-8(15(21)22)7-12(11)14(20)17(13)16-9-2-4-10(5-3-9)18(23)24/h1-7,16H,(H,21,22)/p-1.
What are the key properties of 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate?
2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 326.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7284933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).