(2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate

C19H18N4O4 — CID 137154986

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate
SMILESCNCc1ccc(/N=N/c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C19H18N4O4/c1-20-12-13-2-6-15(7-3-13)21-22-16-8-4-14(5-9-16)19(26)27-23-17(24)10-11-18(23)25/h2-11,20,24-25H,12H2,1H3/b22-21+
InChIKeyJJFGHDAJVBPBII-QURGRASLSA-N
MW366.38 g/mol
LogP3.30
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate (PubChem CID 137154986) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate
PubChem CID137154986
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate
SMILESCNCc1ccc(/N=N/c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C19H18N4O4/c1-20-12-13-2-6-15(7-3-13)21-22-16-8-4-14(5-9-16)19(26)27-23-17(24)10-11-18(23)25/h2-11,20,24-25H,12H2,1H3/b22-21+
InChIKeyJJFGHDAJVBPBII-QURGRASLSA-N
XLogP3.30
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate (CID 137154986) is (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate is CNCc1ccc(/N=N/c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate?
The InChIKey is JJFGHDAJVBPBII-QURGRASLSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-20-12-13-2-6-15(7-3-13)21-22-16-8-4-14(5-9-16)19(26)27-23-17(24)10-11-18(23)25/h2-11,20,24-25H,12H2,1H3/b22-21+.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate has a molecular weight of 366.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 137154986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).