azanium 2-(3-methylphenyl)acetate

C9H13NO2 — CID 141323779

IUPACazanium 2-(3-methylphenyl)acetate
SMILESCc1cccc(CC(=O)[O-])c1.[NH4+]
InChIInChI=1S/C9H10O2.H3N/c1-7-3-2-4-8(5-7)6-9(10)11;/h2-5H,6H2,1H3,(H,10,11);1H3
InChIKeyYTAWNXJTQUFFKN-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.66
Rot. Bonds2

About azanium 2-(3-methylphenyl)acetate

azanium 2-(3-methylphenyl)acetate (PubChem CID 141323779) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is azanium 2-(3-methylphenyl)acetate.

Molecular Properties

Compound Nameazanium 2-(3-methylphenyl)acetate
PubChem CID141323779
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameazanium 2-(3-methylphenyl)acetate
SMILESCc1cccc(CC(=O)[O-])c1.[NH4+]
InChIInChI=1S/C9H10O2.H3N/c1-7-3-2-4-8(5-7)6-9(10)11;/h2-5H,6H2,1H3,(H,10,11);1H3
InChIKeyYTAWNXJTQUFFKN-UHFFFAOYSA-N
XLogP0.66
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
(3R)-3-methyl-4-(3-methylphenyl)butanoate
CID 6954497
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
CID 130562184
2-(3-bromophenyl)acetate
CID 3608673
disodium;2-[(3-methylphenyl)methyl]butanedioate
CID 168862255
benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)acetamide
CID 11839743
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384

Frequently Asked Questions

What is the IUPAC name of azanium 2-(3-methylphenyl)acetate?
The IUPAC name of azanium 2-(3-methylphenyl)acetate (CID 141323779) is azanium 2-(3-methylphenyl)acetate.
What is the SMILES notation for azanium 2-(3-methylphenyl)acetate?
The canonical SMILES for azanium 2-(3-methylphenyl)acetate is Cc1cccc(CC(=O)[O-])c1.[NH4+].
What is the InChIKey of azanium 2-(3-methylphenyl)acetate?
The InChIKey is YTAWNXJTQUFFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.H3N/c1-7-3-2-4-8(5-7)6-9(10)11;/h2-5H,6H2,1H3,(H,10,11);1H3.
What are the key properties of azanium 2-(3-methylphenyl)acetate?
azanium 2-(3-methylphenyl)acetate has a molecular weight of 167.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(3-methylphenyl)acetate is sourced from PubChem (CID 141323779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).