[2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C17H20N2O5 — CID 5014506

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O5/c20-16(18-14-3-1-2-4-15(14)19(22)23)10-24-17(21)9-13-8-11-5-6-12(13)7-11/h1-4,11-13H,5-10H2,(H,18,20)
InChIKeyCARXIZTUWKIHCE-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.90
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 5014506) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID5014506
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O5/c20-16(18-14-3-1-2-4-15(14)19(22)23)10-24-17(21)9-13-8-11-5-6-12(13)7-11/h1-4,11-13H,5-10H2,(H,18,20)
InChIKeyCARXIZTUWKIHCE-UHFFFAOYSA-N
XLogP2.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-Nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 3491138
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4187819
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4225943
[2-(4-Nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3432038
[2-(2-Nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4603049
[2-(4,5-Dimethyl-2-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 8234051
[2-(2-Nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 16274535
[1-(2-Nitroanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 3420408
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3569243
4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941155
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3439021

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 5014506) is [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is CARXIZTUWKIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-16(18-14-3-1-2-4-15(14)19(22)23)10-24-17(21)9-13-8-11-5-6-12(13)7-11/h1-4,11-13H,5-10H2,(H,18,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 332.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 5014506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).