dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate

C22H21NO7 — CID 2894284

IUPACdimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate
SMILESCCC1(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H21NO7/c1-4-21(18(24)14-9-6-5-7-10-14)17(15-11-8-12-16(13-15)23(27)28)22(21,19(25)29-2)20(26)30-3/h5-13,17H,4H2,1-3H3
InChIKeyLTZZMGVLESYPMC-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.30
Rot. Bonds7

About dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate

dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 2894284) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate
PubChem CID2894284
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namedimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate
SMILESCCC1(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H21NO7/c1-4-21(18(24)14-9-6-5-7-10-14)17(15-11-8-12-16(13-15)23(27)28)22(21,19(25)29-2)20(26)30-3/h5-13,17H,4H2,1-3H3
InChIKeyLTZZMGVLESYPMC-UHFFFAOYSA-N
XLogP3.30
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate (CID 2894284) is dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate is CCC1(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is LTZZMGVLESYPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-4-21(18(24)14-9-6-5-7-10-14)17(15-11-8-12-16(13-15)23(27)28)22(21,19(25)29-2)20(26)30-3/h5-13,17H,4H2,1-3H3.
What are the key properties of dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate?
dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 2894284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).