4-diazo-1-(4-methoxyphenyl)pentan-3-one

C12H14N2O2 — CID 85408653

IUPAC4-diazo-1-(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(CCC(=O)C(C)=[N+]=[N-])cc1
InChIInChI=1S/C12H14N2O2/c1-9(14-13)12(15)8-5-10-3-6-11(16-2)7-4-10/h3-4,6-7H,5,8H2,1-2H3
InChIKeyUPYYMQDFXOTICH-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.89
Rot. Bonds5

About 4-diazo-1-(4-methoxyphenyl)pentan-3-one

4-diazo-1-(4-methoxyphenyl)pentan-3-one (PubChem CID 85408653) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-diazo-1-(4-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name4-diazo-1-(4-methoxyphenyl)pentan-3-one
PubChem CID85408653
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-diazo-1-(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(CCC(=O)C(C)=[N+]=[N-])cc1
InChIInChI=1S/C12H14N2O2/c1-9(14-13)12(15)8-5-10-3-6-11(16-2)7-4-10/h3-4,6-7H,5,8H2,1-2H3
InChIKeyUPYYMQDFXOTICH-UHFFFAOYSA-N
XLogP1.89
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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

1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one
CID 101478123
1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 159299174
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
formyl 3-(4-methoxyphenyl)propanoate
CID 174628635
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
3-(4-methoxyphenyl)-1-(3-methylfuran-2-yl)propan-1-one
CID 104799534

Frequently Asked Questions

What is the IUPAC name of 4-diazo-1-(4-methoxyphenyl)pentan-3-one?
The IUPAC name of 4-diazo-1-(4-methoxyphenyl)pentan-3-one (CID 85408653) is 4-diazo-1-(4-methoxyphenyl)pentan-3-one.
What is the SMILES notation for 4-diazo-1-(4-methoxyphenyl)pentan-3-one?
The canonical SMILES for 4-diazo-1-(4-methoxyphenyl)pentan-3-one is COc1ccc(CCC(=O)C(C)=[N+]=[N-])cc1.
What is the InChIKey of 4-diazo-1-(4-methoxyphenyl)pentan-3-one?
The InChIKey is UPYYMQDFXOTICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(14-13)12(15)8-5-10-3-6-11(16-2)7-4-10/h3-4,6-7H,5,8H2,1-2H3.
What are the key properties of 4-diazo-1-(4-methoxyphenyl)pentan-3-one?
4-diazo-1-(4-methoxyphenyl)pentan-3-one has a molecular weight of 218.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-1-(4-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 85408653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).