1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one

C21H22BrN5O2 — CID 118451352

IUPAC1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
SMILESC/C(=C(\ON)c1c(Br)cccc1-n1nnn(C)c1=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22BrN5O2/c1-13(15-11-10-14-6-3-4-7-16(14)12-15)20(29-23)19-17(22)8-5-9-18(19)27-21(28)26(2)24-25-27/h5,8-12H,3-4,6-7,23H2,1-2H3/b20-13+
InChIKeyOFHYCMKCPQXOQT-DEDYPNTBSA-N
MW456.34 g/mol
LogP3.39
Rot. Bonds4

About 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one

1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one (PubChem CID 118451352) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
PubChem CID118451352
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
SMILESC/C(=C(\ON)c1c(Br)cccc1-n1nnn(C)c1=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22BrN5O2/c1-13(15-11-10-14-6-3-4-7-16(14)12-15)20(29-23)19-17(22)8-5-9-18(19)27-21(28)26(2)24-25-27/h5,8-12H,3-4,6-7,23H2,1-2H3/b20-13+
InChIKeyOFHYCMKCPQXOQT-DEDYPNTBSA-N
XLogP3.39
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one (CID 118451352) is 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one is C/C(=C(\ON)c1c(Br)cccc1-n1nnn(C)c1=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one?
The InChIKey is OFHYCMKCPQXOQT-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-13(15-11-10-14-6-3-4-7-16(14)12-15)20(29-23)19-17(22)8-5-9-18(19)27-21(28)26(2)24-25-27/h5,8-12H,3-4,6-7,23H2,1-2H3/b20-13+.
What are the key properties of 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one?
1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one has a molecular weight of 456.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).