methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate

C13H15N2O2+ — CID 154679240

IUPACmethyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate
SMILESCOC(=O)CCc1c[n+](C)nc2ccccc12
InChIInChI=1S/C13H15N2O2/c1-15-9-10(7-8-13(16)17-2)11-5-3-4-6-12(11)14-15/h3-6,9H,7-8H2,1-2H3/q+1
InChIKeyIVCFHEMJEBAIHC-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.16
Rot. Bonds3

About methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate

methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate (PubChem CID 154679240) has the molecular formula C13H15N2O2+ and a molecular weight of 231.28 g/mol. Its IUPAC name is methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate
PubChem CID154679240
Molecular FormulaC13H15N2O2+
Molecular Weight231.28 g/mol
Exact Mass231.11
IUPAC Namemethyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate
SMILESCOC(=O)CCc1c[n+](C)nc2ccccc12
InChIInChI=1S/C13H15N2O2/c1-15-9-10(7-8-13(16)17-2)11-5-3-4-6-12(11)14-15/h3-6,9H,7-8H2,1-2H3/q+1
InChIKeyIVCFHEMJEBAIHC-UHFFFAOYSA-N
XLogP1.16
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride
CID 164953358
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 3-(2-benzofuran-1-yl)propanoate
CID 71364594
methyl 3-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]propanoate
CID 58944756
methyl 4-(quinolin-4-ylmethylamino)butanoate
CID 63867501
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate?
The IUPAC name of methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate (CID 154679240) is methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate?
The canonical SMILES for methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate is COC(=O)CCc1c[n+](C)nc2ccccc12.
What is the InChIKey of methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate?
The InChIKey is IVCFHEMJEBAIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O2/c1-15-9-10(7-8-13(16)17-2)11-5-3-4-6-12(11)14-15/h3-6,9H,7-8H2,1-2H3/q+1.
What are the key properties of methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate?
methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate has a molecular weight of 231.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylcinnolin-2-ium-4-yl)propanoate is sourced from PubChem (CID 154679240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).