ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate

C15H10N4O4 — CID 5255000

IUPACethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N
InChIInChI=1S/C15H10N4O4/c1-2-23-13(20)15(9-18)12(14(15,7-16)8-17)10-3-5-11(6-4-10)19(21)22/h3-6,12H,2H2,1H3
InChIKeyDXPAEMYJKRIALS-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.80
Rot. Bonds4

About ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate

ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate (PubChem CID 5255000) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
PubChem CID5255000
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Nameethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N
InChIInChI=1S/C15H10N4O4/c1-2-23-13(20)15(9-18)12(14(15,7-16)8-17)10-3-5-11(6-4-10)19(21)22/h3-6,12H,2H2,1H3
InChIKeyDXPAEMYJKRIALS-UHFFFAOYSA-N
XLogP1.80
TPSA140.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.80
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

cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate
CID 22298159
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918
diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 102494183
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
CID 15317678
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
CID 54129432

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate (CID 5255000) is ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate is CCOC(=O)C1(C#N)C(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N.
What is the InChIKey of ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate?
The InChIKey is DXPAEMYJKRIALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4/c1-2-23-13(20)15(9-18)12(14(15,7-16)8-17)10-3-5-11(6-4-10)19(21)22/h3-6,12H,2H2,1H3.
What are the key properties of ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate?
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate has a molecular weight of 310.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 5255000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).