2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate

C11H17NO2 — CID 139062344

IUPAC2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate
SMILESCC(C)C[NH3+].O=c1cccccc1[O-]
InChIInChI=1S/C7H6O2.C4H11N/c8-6-4-2-1-3-5-7(6)9;1-4(2)3-5/h1-5H,(H,8,9);4H,3,5H2,1-2H3
InChIKeyKSXOSFWGSNTAAM-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.00
Rot. Bonds1

About 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate

2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate (PubChem CID 139062344) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate.

Molecular Properties

Compound Name2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate
PubChem CID139062344
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate
SMILESCC(C)C[NH3+].O=c1cccccc1[O-]
InChIInChI=1S/C7H6O2.C4H11N/c8-6-4-2-1-3-5-7(6)9;1-4(2)3-5/h1-5H,(H,8,9);4H,3,5H2,1-2H3
InChIKeyKSXOSFWGSNTAAM-UHFFFAOYSA-N
XLogP0.00
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate?
The IUPAC name of 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate (CID 139062344) is 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate.
What is the SMILES notation for 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate?
The canonical SMILES for 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate is CC(C)C[NH3+].O=c1cccccc1[O-].
What is the InChIKey of 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate?
The InChIKey is KSXOSFWGSNTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H11N/c8-6-4-2-1-3-5-7(6)9;1-4(2)3-5/h1-5H,(H,8,9);4H,3,5H2,1-2H3.
What are the key properties of 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate?
2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate has a molecular weight of 195.26 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropylazanium;7-oxocyclohepta-1,3,5-trien-1-olate is sourced from PubChem (CID 139062344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).