methyl 3-[(methyldiazenyl)methyl]benzoate

C10H12N2O2 — CID 123355935

IUPACmethyl 3-[(methyldiazenyl)methyl]benzoate
SMILESC/N=N/Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12N2O2/c1-11-12-7-8-4-3-5-9(6-8)10(13)14-2/h3-6H,7H2,1-2H3/b12-11+
InChIKeyXHAAFCMNRJDXPO-VAWYXSNFSA-N
MW192.22 g/mol
LogP2.06
Rot. Bonds3

About methyl 3-[(methyldiazenyl)methyl]benzoate

methyl 3-[(methyldiazenyl)methyl]benzoate (PubChem CID 123355935) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is methyl 3-[(methyldiazenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(methyldiazenyl)methyl]benzoate
PubChem CID123355935
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Namemethyl 3-[(methyldiazenyl)methyl]benzoate
SMILESC/N=N/Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12N2O2/c1-11-12-7-8-4-3-5-9(6-8)10(13)14-2/h3-6H,7H2,1-2H3/b12-11+
InChIKeyXHAAFCMNRJDXPO-VAWYXSNFSA-N
XLogP2.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-methyliminobutyl)benzoate
CID 158072358
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate
CID 140584709

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(methyldiazenyl)methyl]benzoate?
The IUPAC name of methyl 3-[(methyldiazenyl)methyl]benzoate (CID 123355935) is methyl 3-[(methyldiazenyl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(methyldiazenyl)methyl]benzoate?
The canonical SMILES for methyl 3-[(methyldiazenyl)methyl]benzoate is C/N=N/Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(methyldiazenyl)methyl]benzoate?
The InChIKey is XHAAFCMNRJDXPO-VAWYXSNFSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-11-12-7-8-4-3-5-9(6-8)10(13)14-2/h3-6H,7H2,1-2H3/b12-11+.
What are the key properties of methyl 3-[(methyldiazenyl)methyl]benzoate?
methyl 3-[(methyldiazenyl)methyl]benzoate has a molecular weight of 192.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(methyldiazenyl)methyl]benzoate is sourced from PubChem (CID 123355935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).