[2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate

C12H8F3NO4 — CID 174984536

IUPAC[2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(F)(F)F)ccc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H8F3NO4/c1-2-11(17)20-10-7-9(12(13,14)15)4-3-8(10)5-6-16(18)19/h2-7H,1H2/b6-5+
InChIKeyZDCWSEJFDUMJRN-AATRIKPKSA-N
MW287.19 g/mol
LogP3.04
Rot. Bonds4

About [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate

[2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate (PubChem CID 174984536) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate
PubChem CID174984536
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name[2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(F)(F)F)ccc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H8F3NO4/c1-2-11(17)20-10-7-9(12(13,14)15)4-3-8(10)5-6-16(18)19/h2-7H,1H2/b6-5+
InChIKeyZDCWSEJFDUMJRN-AATRIKPKSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
[6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate
CID 151028702
[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484378
3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 68549748
2-methoxy-3-(2-nitroethenyl)-6-(trifluoromethyl)pyridine
CID 67288650
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482321
1,2-bis(2-nitroethenyl)benzene
CID 154283712

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate (CID 174984536) is [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate is C=CC(=O)Oc1cc(C(F)(F)F)ccc1/C=C/[N+](=O)[O-].
What is the InChIKey of [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate?
The InChIKey is ZDCWSEJFDUMJRN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-2-11(17)20-10-7-9(12(13,14)15)4-3-8(10)5-6-16(18)19/h2-7H,1H2/b6-5+.
What are the key properties of [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate?
[2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate has a molecular weight of 287.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-nitroethenyl]-5-(trifluoromethyl)phenyl] prop-2-enoate is sourced from PubChem (CID 174984536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).