methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate

C10H6F2N2O4 — CID 134128582

IUPACmethyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
SMILESCOC(=O)C(C#N)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H6F2N2O4/c1-18-10(15)5(4-13)8-7(14(16)17)3-2-6(11)9(8)12/h2-3,5H,1H3
InChIKeyITFLRTXKXIZFFA-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.65
Rot. Bonds3

About methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate

methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate (PubChem CID 134128582) has the molecular formula C10H6F2N2O4 and a molecular weight of 256.16 g/mol. Its IUPAC name is methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
PubChem CID134128582
Molecular FormulaC10H6F2N2O4
Molecular Weight256.16 g/mol
Exact Mass256.03
IUPAC Namemethyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
SMILESCOC(=O)C(C#N)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H6F2N2O4/c1-18-10(15)5(4-13)8-7(14(16)17)3-2-6(11)9(8)12/h2-3,5H,1H3
InChIKeyITFLRTXKXIZFFA-UHFFFAOYSA-N
XLogP1.65
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
CID 124518473
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
CID 24824335
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine
CID 23221392
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
CID 171863882
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate?
The IUPAC name of methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate (CID 134128582) is methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate?
The canonical SMILES for methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate is COC(=O)C(C#N)c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate?
The InChIKey is ITFLRTXKXIZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O4/c1-18-10(15)5(4-13)8-7(14(16)17)3-2-6(11)9(8)12/h2-3,5H,1H3.
What are the key properties of methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate?
methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate has a molecular weight of 256.16 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate is sourced from PubChem (CID 134128582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).