2-nitroso-6-phenylhexanoic acid

C12H15NO3 — CID 57068529

IUPAC2-nitroso-6-phenylhexanoic acid
SMILESO=NC(CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c14-12(15)11(13-16)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
InChIKeyGGFBQPFJAODCSJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.62
Rot. Bonds7

About 2-nitroso-6-phenylhexanoic acid

2-nitroso-6-phenylhexanoic acid (PubChem CID 57068529) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-nitroso-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-nitroso-6-phenylhexanoic acid
PubChem CID57068529
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-nitroso-6-phenylhexanoic acid
SMILESO=NC(CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c14-12(15)11(13-16)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
InChIKeyGGFBQPFJAODCSJ-UHFFFAOYSA-N
XLogP2.62
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-amino-7-phenylheptanoic acid
CID 85132413
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2-benzoyl-11-phenylundecanoic acid
CID 54512178
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
15-phenylpentadecane-1,1-diol
CID 139927269
4-phenylbutylbenzene
CID 141301927
2-hydroxy-8-phenyloctanamide
CID 66822616
2-formamido-6-phenylhexanoic acid
CID 114333732

Frequently Asked Questions

What is the IUPAC name of 2-nitroso-6-phenylhexanoic acid?
The IUPAC name of 2-nitroso-6-phenylhexanoic acid (CID 57068529) is 2-nitroso-6-phenylhexanoic acid.
What is the SMILES notation for 2-nitroso-6-phenylhexanoic acid?
The canonical SMILES for 2-nitroso-6-phenylhexanoic acid is O=NC(CCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-nitroso-6-phenylhexanoic acid?
The InChIKey is GGFBQPFJAODCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(15)11(13-16)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15).
What are the key properties of 2-nitroso-6-phenylhexanoic acid?
2-nitroso-6-phenylhexanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-6-phenylhexanoic acid is sourced from PubChem (CID 57068529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).