4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one

C11H12FN5O2 — CID 136928843

IUPAC4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC(C)=NOCc1c(F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C11H12FN5O2/c1-7(2)14-19-6-8-9(12)4-3-5-10(8)17-11(18)13-15-16-17/h3-5H,6H2,1-2H3,(H,13,16,18)
InChIKeyGAVHWCIPUCFRJK-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.01
Rot. Bonds4

About 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one

4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one (PubChem CID 136928843) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
PubChem CID136928843
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC(C)=NOCc1c(F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C11H12FN5O2/c1-7(2)14-19-6-8-9(12)4-3-5-10(8)17-11(18)13-15-16-17/h3-5H,6H2,1-2H3,(H,13,16,18)
InChIKeyGAVHWCIPUCFRJK-UHFFFAOYSA-N
XLogP1.01
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxymethyl-3-methylphenyl)-1,4-dihydrotetrazole-5-one
CID 136646210
1-(2-Fluorophenyl)-4-[(4-fluorophenyl)methoxy]tetrazol-5-one
CID 67630516
N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
CID 90192893
N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]butanamide
CID 90192896
N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide
CID 90192898
N-[[2-fluoro-6-(methylaminocarbamoylamino)phenyl]methoxy]acetamide
CID 90192926
1-[3-Fluoro-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986688
1-[2-[(Ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 118459406
1-[2-[(1-Cyclopropylethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 118459409
methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate
CID 118459411
methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
CID 118459413
1-[3-Fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 118459420

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one (CID 136928843) is 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one is CC(C)=NOCc1c(F)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is GAVHWCIPUCFRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-7(2)14-19-6-8-9(12)4-3-5-10(8)17-11(18)13-15-16-17/h3-5H,6H2,1-2H3,(H,13,16,18).
What are the key properties of 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 265.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136928843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).