cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate

C13H8N4O5 — CID 22298159

IUPACcis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])o2)C1(C#N)C#N
InChIInChI=1S/C13H8N4O5/c1-2-21-11(18)13(7-16)10(12(13,5-14)6-15)8-3-4-9(22-8)17(19)20/h3-4,10H,2H2,1H3/t10-,13-/m0/s1
InChIKeyFZQJGEXZIDQBTQ-GWCFXTLKSA-N
MW300.23 g/mol
LogP1.39
Rot. Bonds4

About cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate

cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate (PubChem CID 22298159) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate
PubChem CID22298159
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Namecis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])o2)C1(C#N)C#N
InChIInChI=1S/C13H8N4O5/c1-2-21-11(18)13(7-16)10(12(13,5-14)6-15)8-3-4-9(22-8)17(19)20/h3-4,10H,2H2,1H3/t10-,13-/m0/s1
InChIKeyFZQJGEXZIDQBTQ-GWCFXTLKSA-N
XLogP1.39
TPSA153.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate
CID 91422778
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 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 11023530
ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135456371
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 40647352

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate (CID 22298159) is cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])o2)C1(C#N)C#N.
What is the InChIKey of cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate?
The InChIKey is FZQJGEXZIDQBTQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H8N4O5/c1-2-21-11(18)13(7-16)10(12(13,5-14)6-15)8-3-4-9(22-8)17(19)20/h3-4,10H,2H2,1H3/t10-,13-/m0/s1.
What are the key properties of cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate?
cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate has a molecular weight of 300.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 22298159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).