methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

C11H7F3N2O4 — CID 6932515

IUPACmethyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3/t8-/m1/s1
InChIKeyHDRIGUQRECFCAK-MRVPVSSYSA-N
MW288.18 g/mol
LogP2.39
Rot. Bonds3

About methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 6932515) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
PubChem CID6932515
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Namemethyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3/t8-/m1/s1
InChIKeyHDRIGUQRECFCAK-MRVPVSSYSA-N
XLogP2.39
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.39
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

sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
CID 2754213
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
CID 134128582
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (CID 6932515) is methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is COC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is HDRIGUQRECFCAK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3/t8-/m1/s1.
What are the key properties of methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 288.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 6932515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).