1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one

C22H25N5O2 — CID 118451365

IUPAC1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1/C(ON)=C(/C)c1cccc2c1CCC2
InChIInChI=1S/C22H25N5O2/c1-4-15-8-7-13-19(27-22(28)26(3)24-25-27)20(15)21(29-23)14(2)17-11-5-9-16-10-6-12-18(16)17/h5,7-9,11,13H,4,6,10,12,23H2,1-3H3/b21-14+
InChIKeyBVIPZXJBZXDJCU-KGENOOAVSA-N
MW391.48 g/mol
LogP2.80
Rot. Bonds5

About 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one

1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one (PubChem CID 118451365) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one
PubChem CID118451365
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1/C(ON)=C(/C)c1cccc2c1CCC2
InChIInChI=1S/C22H25N5O2/c1-4-15-8-7-13-19(27-22(28)26(3)24-25-27)20(15)21(29-23)14(2)17-11-5-9-16-10-6-12-18(16)17/h5,7-9,11,13H,4,6,10,12,23H2,1-3H3/b21-14+
InChIKeyBVIPZXJBZXDJCU-KGENOOAVSA-N
XLogP2.80
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.80
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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Related Compounds

1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
CID 118451352
1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411759
1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118451363
1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118451367
1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118451370
1-(3-ethyl-2-iodophenyl)-4-methyltetrazol-5-one
CID 126576418
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(2,3-dihydro-1H-inden-5-yl)ethylidene]propanehydrazonate
CID 142358729
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]propanehydrazonate
CID 153296999
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635
1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 123325684

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one (CID 118451365) is 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1/C(ON)=C(/C)c1cccc2c1CCC2.
What is the InChIKey of 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
The InChIKey is BVIPZXJBZXDJCU-KGENOOAVSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-15-8-7-13-19(27-22(28)26(3)24-25-27)20(15)21(29-23)14(2)17-11-5-9-16-10-6-12-18(16)17/h5,7-9,11,13H,4,6,10,12,23H2,1-3H3/b21-14+.
What are the key properties of 1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one has a molecular weight of 391.48 g/mol, XLogP of 2.80, 5 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-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118451365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).