1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one

C16H21N5O2 — CID 118459485

IUPAC1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESC=Cc1cccc(-n2nnn(C)c2=O)c1CON=C(C)CCC
InChIInChI=1S/C16H21N5O2/c1-5-8-12(3)17-23-11-14-13(6-2)9-7-10-15(14)21-16(22)20(4)18-19-21/h6-7,9-10H,2,5,8,11H2,1,3-4H3
InChIKeyKGQHQFAZBNQTNN-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.30
Rot. Bonds7

About 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118459485) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118459485
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESC=Cc1cccc(-n2nnn(C)c2=O)c1CON=C(C)CCC
InChIInChI=1S/C16H21N5O2/c1-5-8-12(3)17-23-11-14-13(6-2)9-7-10-15(14)21-16(22)20(4)18-19-21/h6-7,9-10H,2,5,8,11H2,1,3-4H3
InChIKeyKGQHQFAZBNQTNN-UHFFFAOYSA-N
XLogP2.30
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.30
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-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 118459485) is 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one is C=Cc1cccc(-n2nnn(C)c2=O)c1CON=C(C)CCC.
What is the InChIKey of 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is KGQHQFAZBNQTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-5-8-12(3)17-23-11-14-13(6-2)9-7-10-15(14)21-16(22)20(4)18-19-21/h6-7,9-10H,2,5,8,11H2,1,3-4H3.
What are the key properties of 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 315.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118459485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).