methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate

C14H17N3O2 — CID 11043474

IUPACmethyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate
SMILESC#Cc1cc(C(=O)OC)ccc1/N=N/N(CC)CC
InChIInChI=1S/C14H17N3O2/c1-5-11-10-12(14(18)19-4)8-9-13(11)15-16-17(6-2)7-3/h1,8-10H,6-7H2,2-4H3/b16-15+
InChIKeyPEJSRIFRANZSLQ-FOCLMDBBSA-N
MW259.31 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate

methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate (PubChem CID 11043474) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate.

Molecular Properties

Compound Namemethyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate
PubChem CID11043474
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate
SMILESC#Cc1cc(C(=O)OC)ccc1/N=N/N(CC)CC
InChIInChI=1S/C14H17N3O2/c1-5-11-10-12(14(18)19-4)8-9-13(11)15-16-17(6-2)7-3/h1,8-10H,6-7H2,2-4H3/b16-15+
InChIKeyPEJSRIFRANZSLQ-FOCLMDBBSA-N
XLogP2.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.80
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate?
The IUPAC name of methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate (CID 11043474) is methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate.
What is the SMILES notation for methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate?
The canonical SMILES for methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate is C#Cc1cc(C(=O)OC)ccc1/N=N/N(CC)CC.
What is the InChIKey of methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate?
The InChIKey is PEJSRIFRANZSLQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-5-11-10-12(14(18)19-4)8-9-13(11)15-16-17(6-2)7-3/h1,8-10H,6-7H2,2-4H3/b16-15+.
What are the key properties of methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate?
methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate has a molecular weight of 259.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate is sourced from PubChem (CID 11043474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).