[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

C20H20N2O6 — CID 9010582

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)CCC3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6/c1-12-8-17(22(25)26)18(27-2)10-16(12)21-19(23)11-28-20(24)15-7-6-13-4-3-5-14(13)9-15/h6-10H,3-5,11H2,1-2H3,(H,21,23)
InChIKeyNXSMNKDRKBIHIS-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.20
Rot. Bonds6

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 9010582) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
PubChem CID9010582
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)CCC3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6/c1-12-8-17(22(25)26)18(27-2)10-16(12)21-19(23)11-28-20(24)15-7-6-13-4-3-5-14(13)9-15/h6-10H,3-5,11H2,1-2H3,(H,21,23)
InChIKeyNXSMNKDRKBIHIS-UHFFFAOYSA-N
XLogP3.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
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'}

Analyze [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2646233
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4832939
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840636
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4639418
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235176
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683660

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (CID 9010582) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate is COc1cc(NC(=O)COC(=O)c2ccc3c(c2)CCC3)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is NXSMNKDRKBIHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12-8-17(22(25)26)18(27-2)10-16(12)21-19(23)11-28-20(24)15-7-6-13-4-3-5-14(13)9-15/h6-10H,3-5,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 9010582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).