[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

C20H17N3O6 — CID 7235175

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C20H17N3O6/c21-10-15-8-16(23(26)27)5-7-18(15)22-19(24)11-29-20(25)12-28-17-6-4-13-2-1-3-14(13)9-17/h4-9H,1-3,11-12H2,(H,22,24)
InChIKeyNDBWPYACXPEUMZ-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.52
Rot. Bonds7

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (PubChem CID 7235175) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
PubChem CID7235175
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C20H17N3O6/c21-10-15-8-16(23(26)27)5-7-18(15)22-19(24)11-29-20(25)12-28-17-6-4-13-2-1-3-14(13)9-17/h4-9H,1-3,11-12H2,(H,22,24)
InChIKeyNDBWPYACXPEUMZ-UHFFFAOYSA-N
XLogP2.52
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.52
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'}

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235176
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4803012
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4801554
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4801499
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570627
methyl 4-[[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxyacetyl]amino]benzoate
CID 7235156
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578935
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (CID 7235175) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The InChIKey is NDBWPYACXPEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c21-10-15-8-16(23(26)27)5-7-18(15)22-19(24)11-29-20(25)12-28-17-6-4-13-2-1-3-14(13)9-17/h4-9H,1-3,11-12H2,(H,22,24).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate has a molecular weight of 395.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is sourced from PubChem (CID 7235175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).