4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile

C12H10N2O4 — CID 63904982

IUPAC4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCC(=O)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c13-6-8-1-4-12(10(5-8)14(16)17)18-7-11(15)9-2-3-9/h1,4-5,9H,2-3,7H2
InChIKeyZWLXZVGFYQCFLO-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.82
Rot. Bonds5

About 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile

4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile (PubChem CID 63904982) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
PubChem CID63904982
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCC(=O)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c13-6-8-1-4-12(10(5-8)14(16)17)18-7-11(15)9-2-3-9/h1,4-5,9H,2-3,7H2
InChIKeyZWLXZVGFYQCFLO-UHFFFAOYSA-N
XLogP1.82
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
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

4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
CID 115595443
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
CID 102735480
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile
CID 81042407
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
3-nitro-4-pyrrolidin-3-yloxybenzonitrile
CID 62327417

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile (CID 63904982) is 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile is N#Cc1ccc(OCC(=O)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile?
The InChIKey is ZWLXZVGFYQCFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-6-8-1-4-12(10(5-8)14(16)17)18-7-11(15)9-2-3-9/h1,4-5,9H,2-3,7H2.
What are the key properties of 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile?
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile has a molecular weight of 246.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 63904982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).