(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one

C7H8FNO3 — CID 138485994

IUPAC(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one
SMILESC=C(/C(F)=C(\C)C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H8FNO3/c1-4(6(3)10)7(8)5(2)9(11)12/h2H2,1,3H3/b7-4-
InChIKeyQYPFXVSMMXKIDN-DAXSKMNVSA-N
MW173.14 g/mol
LogP1.61
Rot. Bonds3

About (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one

(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one (PubChem CID 138485994) has the molecular formula C7H8FNO3 and a molecular weight of 173.14 g/mol. Its IUPAC name is (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one
PubChem CID138485994
Molecular FormulaC7H8FNO3
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one
SMILESC=C(/C(F)=C(\C)C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H8FNO3/c1-4(6(3)10)7(8)5(2)9(11)12/h2H2,1,3H3/b7-4-
InChIKeyQYPFXVSMMXKIDN-DAXSKMNVSA-N
XLogP1.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 59740835
(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
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3-fluorobut-3-en-2-one
CID 158766969
ethane;(Z)-4-fluoro-3-methylpent-3-en-2-one
CID 162375654
1,1,2-trifluoro-3-methylbuta-1,3-diene
CID 18520937
N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine
CID 164858355
CID 153401694
CID 153401694
1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one
CID 23268911
4-methyl-2-nitropenta-1,3-diene
CID 143291767
2-nitroprop-2-enyl acetate
CID 12651545
(3E)-3,4-dimethylhexa-3,5-dien-2-one
CID 45085191
2-nitrobuta-1,3-diene
CID 12591973

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one?
The IUPAC name of (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one (CID 138485994) is (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one is C=C(/C(F)=C(\C)C(C)=O)[N+](=O)[O-].
What is the InChIKey of (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one?
The InChIKey is QYPFXVSMMXKIDN-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H8FNO3/c1-4(6(3)10)7(8)5(2)9(11)12/h2H2,1,3H3/b7-4-.
What are the key properties of (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one?
(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one has a molecular weight of 173.14 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one is sourced from PubChem (CID 138485994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).