1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one

C14H18N2O2 — CID 57025166

IUPAC1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one
SMILESCC(C)(C)Oc1ccc(CCC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13-8-5-11(6-9-13)4-7-12(17)10-16-15/h5-6,8-10H,4,7H2,1-3H3
InChIKeyAVELXCHFDDHUTL-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.67
Rot. Bonds5

About 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one

1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one (PubChem CID 57025166) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one.

Molecular Properties

Compound Name1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one
PubChem CID57025166
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one
SMILESCC(C)(C)Oc1ccc(CCC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13-8-5-11(6-9-13)4-7-12(17)10-16-15/h5-6,8-10H,4,7H2,1-3H3
InChIKeyAVELXCHFDDHUTL-UHFFFAOYSA-N
XLogP2.67
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[4-(4-diazo-3-oxobutyl)phenyl] acetate
CID 71365535
[(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enyl] 2-diazoacetate
CID 101082359
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
1-[(2-methylpropan-2-yl)oxy]-4-propylbenzene
CID 19097569
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetohydrazide
CID 17245093
1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one
CID 71376113
(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one
CID 135767047
1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
CID 172807239
3-(methylamino)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 98784394
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043

Frequently Asked Questions

What is the IUPAC name of 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one?
The IUPAC name of 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one (CID 57025166) is 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one.
What is the SMILES notation for 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one?
The canonical SMILES for 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one is CC(C)(C)Oc1ccc(CCC(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one?
The InChIKey is AVELXCHFDDHUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)18-13-8-5-11(6-9-13)4-7-12(17)10-16-15/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one?
1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one is sourced from PubChem (CID 57025166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).