methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate

C14H14N2O4 — CID 101436853

IUPACmethyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(=[N+]=[N-])C(=O)C(C)C
InChIInChI=1S/C14H14N2O4/c1-8(2)12(17)11(16-15)13(18)9-6-4-5-7-10(9)14(19)20-3/h4-8H,1-3H3
InChIKeyUSKSDULQAGIRCE-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate

methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate (PubChem CID 101436853) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate
PubChem CID101436853
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(=[N+]=[N-])C(=O)C(C)C
InChIInChI=1S/C14H14N2O4/c1-8(2)12(17)11(16-15)13(18)9-6-4-5-7-10(9)14(19)20-3/h4-8H,1-3H3
InChIKeyUSKSDULQAGIRCE-UHFFFAOYSA-N
XLogP1.55
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(1-diazo-2-ethoxy-2-oxoethyl)benzoate
CID 153308839
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate?
The IUPAC name of methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate (CID 101436853) is methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate.
What is the SMILES notation for methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate?
The canonical SMILES for methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate is COC(=O)c1ccccc1C(=O)C(=[N+]=[N-])C(=O)C(C)C.
What is the InChIKey of methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate?
The InChIKey is USKSDULQAGIRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8(2)12(17)11(16-15)13(18)9-6-4-5-7-10(9)14(19)20-3/h4-8H,1-3H3.
What are the key properties of methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate?
methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate has a molecular weight of 274.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate is sourced from PubChem (CID 101436853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).