2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate

C15H14F3NO6 — CID 10316515

IUPAC2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCC(=O)/C(=C\c1cccc(C(F)(F)F)c1)C(=O)OCC(C)O[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO6/c1-9(25-19(22)23)8-24-14(21)13(10(2)20)7-11-4-3-5-12(6-11)15(16,17)18/h3-7,9H,8H2,1-2H3/b13-7+
InChIKeyKWKZMBJQNHAEJX-NTUHNPAUSA-N
MW361.27 g/mol
LogP2.82
Rot. Bonds7

About 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate

2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate (PubChem CID 10316515) has the molecular formula C15H14F3NO6 and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Name2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
PubChem CID10316515
Molecular FormulaC15H14F3NO6
Molecular Weight361.27 g/mol
Exact Mass361.08
IUPAC Name2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCC(=O)/C(=C\c1cccc(C(F)(F)F)c1)C(=O)OCC(C)O[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO6/c1-9(25-19(22)23)8-24-14(21)13(10(2)20)7-11-4-3-5-12(6-11)15(16,17)18/h3-7,9H,8H2,1-2H3/b13-7+
InChIKeyKWKZMBJQNHAEJX-NTUHNPAUSA-N
XLogP2.82
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 159249644
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
CID 54406153
(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 88636969
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46497662
ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
CID 3479317
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 150639885
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
The IUPAC name of 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate (CID 10316515) is 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
The canonical SMILES for 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate is CC(=O)/C(=C\c1cccc(C(F)(F)F)c1)C(=O)OCC(C)O[N+](=O)[O-].
What is the InChIKey of 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
The InChIKey is KWKZMBJQNHAEJX-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H14F3NO6/c1-9(25-19(22)23)8-24-14(21)13(10(2)20)7-11-4-3-5-12(6-11)15(16,17)18/h3-7,9H,8H2,1-2H3/b13-7+.
What are the key properties of 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate has a molecular weight of 361.27 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 10316515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).