[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate

C16H11F3N2O6S — CID 142751693

IUPAC[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
SMILESNC(=O)/C=C/c1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N2O6S/c17-16(18,19)28(25,26)27-13-5-6-14(11(9-13)4-7-15(20)22)10-2-1-3-12(8-10)21(23)24/h1-9H,(H2,20,22)/b7-4+
InChIKeyCQMPMVFLMQZEQJ-QPJJXVBHSA-N
MW416.33 g/mol
LogP2.99
Rot. Bonds6

About [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate

[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate (PubChem CID 142751693) has the molecular formula C16H11F3N2O6S and a molecular weight of 416.33 g/mol. Its IUPAC name is [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
PubChem CID142751693
Molecular FormulaC16H11F3N2O6S
Molecular Weight416.33 g/mol
Exact Mass416.03
IUPAC Name[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
SMILESNC(=O)/C=C/c1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N2O6S/c17-16(18,19)28(25,26)27-13-5-6-14(11(9-13)4-7-15(20)22)10-2-1-3-12(8-10)21(23)24/h1-9H,(H2,20,22)/b7-4+
InChIKeyCQMPMVFLMQZEQJ-QPJJXVBHSA-N
XLogP2.99
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
CID 134229858
(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 88879453
3-(3-nitrophenyl)prop-2-enamide
CID 692292
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid
CID 173050791
[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 20816476
4-fluoro-1-(3-nitrophenyl)-2-[(E)-2-nitroprop-1-enyl]benzene
CID 172579003
(Z)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enamide
CID 170877528
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
silver;4-bromo-2-(3-nitrophenyl)benzamide;sulfanide
CID 165411671
3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482579
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate (CID 142751693) is [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate is NC(=O)/C=C/c1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is CQMPMVFLMQZEQJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11F3N2O6S/c17-16(18,19)28(25,26)27-13-5-6-14(11(9-13)4-7-15(20)22)10-2-1-3-12(8-10)21(23)24/h1-9H,(H2,20,22)/b7-4+.
What are the key properties of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate?
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 416.33 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142751693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).