di(113C)methyl benzene-1,2-dicarboxylate

C10H10O4 — CID 131668060

IUPACdi(113C)methyl benzene-1,2-dicarboxylate
SMILES[13CH3]OC(=O)c1ccccc1C(=O)O[13CH3]
InChIInChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3/i1+1,2+1
InChIKeyNIQCNGHVCWTJSM-ZDOIIHCHSA-N
MW196.17 g/mol
LogP1.26
Rot. Bonds2

About di(113C)methyl benzene-1,2-dicarboxylate

di(113C)methyl benzene-1,2-dicarboxylate (PubChem CID 131668060) has the molecular formula C10H10O4 and a molecular weight of 196.17 g/mol. Its IUPAC name is di(113C)methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedi(113C)methyl benzene-1,2-dicarboxylate
PubChem CID131668060
Molecular FormulaC10H10O4
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Namedi(113C)methyl benzene-1,2-dicarboxylate
SMILES[13CH3]OC(=O)c1ccccc1C(=O)O[13CH3]
InChIInChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3/i1+1,2+1
InChIKeyNIQCNGHVCWTJSM-ZDOIIHCHSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-phosphanylbenzoate
CID 156736008
methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate
CID 134891801
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-hydroxybenzoate;urea
CID 174888687
ethane;methyl 2-methoxybenzoate
CID 178037044
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352

Frequently Asked Questions

What is the IUPAC name of di(113C)methyl benzene-1,2-dicarboxylate?
The IUPAC name of di(113C)methyl benzene-1,2-dicarboxylate (CID 131668060) is di(113C)methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for di(113C)methyl benzene-1,2-dicarboxylate?
The canonical SMILES for di(113C)methyl benzene-1,2-dicarboxylate is [13CH3]OC(=O)c1ccccc1C(=O)O[13CH3].
What is the InChIKey of di(113C)methyl benzene-1,2-dicarboxylate?
The InChIKey is NIQCNGHVCWTJSM-ZDOIIHCHSA-N. The full InChI is InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3/i1+1,2+1.
What are the key properties of di(113C)methyl benzene-1,2-dicarboxylate?
di(113C)methyl benzene-1,2-dicarboxylate has a molecular weight of 196.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for di(113C)methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 131668060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).