1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one

C13H16FN5O2 — CID 118459421

IUPAC1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCCC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H16FN5O2/c1-4-9(2)15-21-8-10-11(14)6-5-7-12(10)19-13(20)18(3)16-17-19/h5-7H,4,8H2,1-3H3
InChIKeyIVAHBJGBWZUTHG-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.41
Rot. Bonds5

About 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one

1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 118459421) has the molecular formula C13H16FN5O2 and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID118459421
Molecular FormulaC13H16FN5O2
Molecular Weight293.30 g/mol
Exact Mass293.13
IUPAC Name1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCCC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H16FN5O2/c1-4-9(2)15-21-8-10-11(14)6-5-7-12(10)19-13(20)18(3)16-17-19/h5-7H,4,8H2,1-3H3
InChIKeyIVAHBJGBWZUTHG-UHFFFAOYSA-N
XLogP1.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 118459421) is 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one is CCC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is IVAHBJGBWZUTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O2/c1-4-9(2)15-21-8-10-11(14)6-5-7-12(10)19-13(20)18(3)16-17-19/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 293.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118459421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).