1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one

C8H6FN5O3 — CID 58287202

IUPAC1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(F)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C8H6FN5O3/c1-12-8(15)13(11-10-12)5-2-3-6(9)7(4-5)14(16)17/h2-4H,1H3
InChIKeyQMYFIXDSVDBFLD-UHFFFAOYSA-N
MW239.17 g/mol
LogP0.01
Rot. Bonds2

About 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one

1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one (PubChem CID 58287202) has the molecular formula C8H6FN5O3 and a molecular weight of 239.17 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
PubChem CID58287202
Molecular FormulaC8H6FN5O3
Molecular Weight239.17 g/mol
Exact Mass239.05
IUPAC Name1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(F)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C8H6FN5O3/c1-12-8(15)13(11-10-12)5-2-3-6(9)7(4-5)14(16)17/h2-4H,1H3
InChIKeyQMYFIXDSVDBFLD-UHFFFAOYSA-N
XLogP0.01
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one (CID 58287202) is 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one is Cn1nnn(-c2ccc(F)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one?
The InChIKey is QMYFIXDSVDBFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN5O3/c1-12-8(15)13(11-10-12)5-2-3-6(9)7(4-5)14(16)17/h2-4H,1H3.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one?
1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one has a molecular weight of 239.17 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 58287202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).