4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one

C12H14IN5O2 — CID 136928847

IUPAC4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one
SMILESCCC(C)=NOCc1c(I)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C12H14IN5O2/c1-3-8(2)15-20-7-9-10(13)5-4-6-11(9)18-12(19)14-16-17-18/h4-6H,3,7H2,1-2H3,(H,14,17,19)
InChIKeyCJJYIRFEHIVOIL-UHFFFAOYSA-N
MW387.18 g/mol
LogP1.86
Rot. Bonds5

About 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one

4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one (PubChem CID 136928847) has the molecular formula C12H14IN5O2 and a molecular weight of 387.18 g/mol. Its IUPAC name is 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one
PubChem CID136928847
Molecular FormulaC12H14IN5O2
Molecular Weight387.18 g/mol
Exact Mass387.02
IUPAC Name4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one
SMILESCCC(C)=NOCc1c(I)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C12H14IN5O2/c1-3-8(2)15-20-7-9-10(13)5-4-6-11(9)18-12(19)14-16-17-18/h4-6H,3,7H2,1-2H3,(H,14,17,19)
InChIKeyCJJYIRFEHIVOIL-UHFFFAOYSA-N
XLogP1.86
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one (CID 136928847) is 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one is CCC(C)=NOCc1c(I)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
The InChIKey is CJJYIRFEHIVOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN5O2/c1-3-8(2)15-20-7-9-10(13)5-4-6-11(9)18-12(19)14-16-17-18/h4-6H,3,7H2,1-2H3,(H,14,17,19).
What are the key properties of 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one has a molecular weight of 387.18 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136928847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).