CID 91152049

C6H10FN5O5 — CID 91152049

IUPAC—
SMILESCCOC(=O)C(F)(C(C)=O)[N+](=O)[O-].[N-]=[N+]=NN
InChIInChI=1S/C6H8FNO5.H2N4/c1-3-13-5(10)6(7,4(2)9)8(11)12;1-3-4-2/h3H2,1-2H3;1H2
InChIKeyJUEIQBPARKHKEE-UHFFFAOYSA-N
MW251.17 g/mol
LogP0.25
Rot. Bonds4

About CID 91152049

CID 91152049 (PubChem CID 91152049) has the molecular formula C6H10FN5O5 and a molecular weight of 251.17 g/mol.

Molecular Properties

Compound NameCID 91152049
PubChem CID91152049
Molecular FormulaC6H10FN5O5
Molecular Weight251.17 g/mol
Exact Mass251.07
IUPAC Name—
SMILESCCOC(=O)C(F)(C(C)=O)[N+](=O)[O-].[N-]=[N+]=NN
InChIInChI=1S/C6H8FNO5.H2N4/c1-3-13-5(10)6(7,4(2)9)8(11)12;1-3-4-2/h3H2,1-2H3;1H2
InChIKeyJUEIQBPARKHKEE-UHFFFAOYSA-N
XLogP0.25
TPSA161.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-azido-2,2-dimethylbutanoate
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diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
CID 150773857
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
ethyl 2-chloro-3-hydroxy-2-nitropropanoate
CID 12808021
diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 3094627

Frequently Asked Questions

What is the IUPAC name of CID 91152049?
The IUPAC name of CID 91152049 (CID 91152049) is not available.
What is the SMILES notation for CID 91152049?
The canonical SMILES for CID 91152049 is CCOC(=O)C(F)(C(C)=O)[N+](=O)[O-].[N-]=[N+]=NN.
What is the InChIKey of CID 91152049?
The InChIKey is JUEIQBPARKHKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO5.H2N4/c1-3-13-5(10)6(7,4(2)9)8(11)12;1-3-4-2/h3H2,1-2H3;1H2.
What are the key properties of CID 91152049?
CID 91152049 has a molecular weight of 251.17 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91152049 is sourced from PubChem (CID 91152049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).