methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate

C22H16F6N2O8 — CID 139042285

IUPACmethyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.COC(=O)/C(=C\[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C11H8F3NO4/c2*1-19-10(16)9(6-15(17)18)7-2-4-8(5-3-7)11(12,13)14/h2*2-6H,1H3/b2*9-6-
InChIKeyMDPYSVXFTYQCMQ-SYXDLNHMSA-N
MW550.36 g/mol
LogP4.99
Rot. Bonds6

About methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate

methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 139042285) has the molecular formula C22H16F6N2O8 and a molecular weight of 550.36 g/mol. Its IUPAC name is methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID139042285
Molecular FormulaC22H16F6N2O8
Molecular Weight550.36 g/mol
Exact Mass550.08
IUPAC Namemethyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.COC(=O)/C(=C\[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C11H8F3NO4/c2*1-19-10(16)9(6-15(17)18)7-2-4-8(5-3-7)11(12,13)14/h2*2-6H,1H3/b2*9-6-
InChIKeyMDPYSVXFTYQCMQ-SYXDLNHMSA-N
XLogP4.99
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 139042285) is methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C(=C\[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.COC(=O)/C(=C\[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is MDPYSVXFTYQCMQ-SYXDLNHMSA-N. The full InChI is InChI=1S/2C11H8F3NO4/c2*1-19-10(16)9(6-15(17)18)7-2-4-8(5-3-7)11(12,13)14/h2*2-6H,1H3/b2*9-6-.
What are the key properties of methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 550.36 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 139042285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).