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

C11H12FN5O2 — CID 118459406

IUPAC1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCC=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C11H12FN5O2/c1-3-13-19-7-8-9(12)5-4-6-10(8)17-11(18)16(2)14-15-17/h3-6H,7H2,1-2H3
InChIKeyGRYQIEQBNHQLNE-UHFFFAOYSA-N
MW265.25 g/mol
LogP0.63
Rot. Bonds4

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

1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 118459406) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID118459406
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCC=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C11H12FN5O2/c1-3-13-19-7-8-9(12)5-4-6-10(8)17-11(18)16(2)14-15-17/h3-6H,7H2,1-2H3
InChIKeyGRYQIEQBNHQLNE-UHFFFAOYSA-N
XLogP0.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.63
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-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 118459406) is 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one is CC=NOCc1c(F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is GRYQIEQBNHQLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-3-13-19-7-8-9(12)5-4-6-10(8)17-11(18)16(2)14-15-17/h3-6H,7H2,1-2H3.
What are the key properties of 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 265.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(ethylideneamino)oxymethyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118459406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).