[5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate

C15H16N2O3 — CID 85205369

IUPAC[5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCCC2CC(=O)C=[N+]=[N-]
InChIInChI=1S/C15H16N2O3/c1-10(18)20-14-5-6-15-11(7-13(19)9-17-16)3-2-4-12(15)8-14/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyQQMOZMDHUZXDPH-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.29
Rot. Bonds4

About [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate

[5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate (PubChem CID 85205369) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
PubChem CID85205369
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCCC2CC(=O)C=[N+]=[N-]
InChIInChI=1S/C15H16N2O3/c1-10(18)20-14-5-6-15-11(7-13(19)9-17-16)3-2-4-12(15)8-14/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyQQMOZMDHUZXDPH-UHFFFAOYSA-N
XLogP2.29
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-[(4-hydroxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
CID 125487195
2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 69177503
N-methoxy-2-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide
CID 97314076
1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one
CID 159618617
N-(1-hydroxy-2-methylpropan-2-yl)-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 110000682
methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 57135196
[8-(2-diazoacetyl)naphthalen-2-yl] acetate
CID 154113975
2-[[5-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 14181183
2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;ethyl 2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 161473981
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 86839663
N-[4-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]cyclohexyl]acetamide
CID 99635785
2-[6-[(4Z,6Z)-3-methylcyclonona-4,6-dien-1-yl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 143426829

Frequently Asked Questions

What is the IUPAC name of [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate?
The IUPAC name of [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate (CID 85205369) is [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate?
The canonical SMILES for [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate is CC(=O)Oc1ccc2c(c1)CCCC2CC(=O)C=[N+]=[N-].
What is the InChIKey of [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate?
The InChIKey is QQMOZMDHUZXDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10(18)20-14-5-6-15-11(7-13(19)9-17-16)3-2-4-12(15)8-14/h5-6,8-9,11H,2-4,7H2,1H3.
What are the key properties of [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate?
[5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-diazo-2-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 85205369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).