[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

C16H18N2O7 — CID 55999838

IUPAC[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)C1CC1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H18N2O7/c1-2-24-15(20)9-17(11-6-4-3-5-7-11)14(19)10-25-16(21)12-8-13(12)18(22)23/h3-7,12-13H,2,8-10H2,1H3
InChIKeyADHGKAOYFZBXQR-UHFFFAOYSA-N
MW350.33 g/mol
LogP0.79
Rot. Bonds8

About [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (PubChem CID 55999838) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
PubChem CID55999838
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)C1CC1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H18N2O7/c1-2-24-15(20)9-17(11-6-4-3-5-7-11)14(19)10-25-16(21)12-8-13(12)18(22)23/h3-7,12-13H,2,8-10H2,1H3
InChIKeyADHGKAOYFZBXQR-UHFFFAOYSA-N
XLogP0.79
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.79
H-Bond Donors ≤ 50
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-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-cyclohexylacetate
CID 55324833
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 42976139
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944586
(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55728583
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316893
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327946
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643782
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 46697210
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 42976059

Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (CID 55999838) is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is CCOC(=O)CN(C(=O)COC(=O)C1CC1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The InChIKey is ADHGKAOYFZBXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-2-24-15(20)9-17(11-6-4-3-5-7-11)14(19)10-25-16(21)12-8-13(12)18(22)23/h3-7,12-13H,2,8-10H2,1H3.
What are the key properties of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55999838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).