2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate

C12H13NO2 — CID 101210960

IUPAC2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
SMILESCC(C)COC(=O)c1ccc([N+]#[13C-])cc1
InChIInChI=1S/C12H13NO2/c1-9(2)8-15-12(14)10-4-6-11(13-3)7-5-10/h4-7,9H,8H2,1-2H3/i3+1
InChIKeyJIHUGVUEOMSCJS-LBPDFUHNSA-N
MW204.23 g/mol
LogP3.05
Rot. Bonds3

About 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate

2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate (PubChem CID 101210960) has the molecular formula C12H13NO2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
PubChem CID101210960
Molecular FormulaC12H13NO2
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
SMILESCC(C)COC(=O)c1ccc([N+]#[13C-])cc1
InChIInChI=1S/C12H13NO2/c1-9(2)8-15-12(14)10-4-6-11(13-3)7-5-10/h4-7,9H,8H2,1-2H3/i3+1
InChIKeyJIHUGVUEOMSCJS-LBPDFUHNSA-N
XLogP3.05
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
tert-butyl 4-isocyanobenzoate
CID 91619162

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate?
The IUPAC name of 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate (CID 101210960) is 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate.
What is the SMILES notation for 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate?
The canonical SMILES for 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate is CC(C)COC(=O)c1ccc([N+]#[13C-])cc1.
What is the InChIKey of 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate?
The InChIKey is JIHUGVUEOMSCJS-LBPDFUHNSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(2)8-15-12(14)10-4-6-11(13-3)7-5-10/h4-7,9H,8H2,1-2H3/i3+1.
What are the key properties of 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate?
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate has a molecular weight of 204.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate is sourced from PubChem (CID 101210960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).