pentanoate;phenylazanium

C11H17NO2 — CID 139301604

IUPACpentanoate;phenylazanium
SMILESCCCCC(=O)[O-].[NH3+]c1ccccc1
InChIInChI=1S/C6H7N.C5H10O2/c7-6-4-2-1-3-5-6;1-2-3-4-5(6)7/h1-5H,7H2;2-4H2,1H3,(H,6,7)
InChIKeyRQIORBRQPBHOLZ-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.49
Rot. Bonds3

About pentanoate;phenylazanium

pentanoate;phenylazanium (PubChem CID 139301604) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is pentanoate;phenylazanium.

Molecular Properties

Compound Namepentanoate;phenylazanium
PubChem CID139301604
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namepentanoate;phenylazanium
SMILESCCCCC(=O)[O-].[NH3+]c1ccccc1
InChIInChI=1S/C6H7N.C5H10O2/c7-6-4-2-1-3-5-6;1-2-3-4-5(6)7/h1-5H,7H2;2-4H2,1H3,(H,6,7)
InChIKeyRQIORBRQPBHOLZ-UHFFFAOYSA-N
XLogP0.49
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentanoate;phenylazanium?
The IUPAC name of pentanoate;phenylazanium (CID 139301604) is pentanoate;phenylazanium.
What is the SMILES notation for pentanoate;phenylazanium?
The canonical SMILES for pentanoate;phenylazanium is CCCCC(=O)[O-].[NH3+]c1ccccc1.
What is the InChIKey of pentanoate;phenylazanium?
The InChIKey is RQIORBRQPBHOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C5H10O2/c7-6-4-2-1-3-5-6;1-2-3-4-5(6)7/h1-5H,7H2;2-4H2,1H3,(H,6,7).
What are the key properties of pentanoate;phenylazanium?
pentanoate;phenylazanium has a molecular weight of 195.26 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoate;phenylazanium is sourced from PubChem (CID 139301604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).