5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid

C17H17N3O6 — CID 5066197

IUPAC5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c1C
InChIInChI=1S/C17H17N3O6/c1-4-26-17(25)13-8(2)14(18-9(13)3)20-19-12-6-10(15(21)22)5-11(7-12)16(23)24/h5-7,18H,4H2,1-3H3,(H,21,22)(H,23,24)/b20-19+
InChIKeyVAQXTCJUNSCZIN-FMQUCBEESA-N
MW359.34 g/mol
LogP3.62
Rot. Bonds6

About 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid

5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 5066197) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID5066197
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c1C
InChIInChI=1S/C17H17N3O6/c1-4-26-17(25)13-8(2)14(18-9(13)3)20-19-12-6-10(15(21)22)5-11(7-12)16(23)24/h5-7,18H,4H2,1-3H3,(H,21,22)(H,23,24)/b20-19+
InChIKeyVAQXTCJUNSCZIN-FMQUCBEESA-N
XLogP3.62
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid (CID 5066197) is 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid is CCOC(=O)c1c(C)[nH]c(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c1C.
What is the InChIKey of 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is VAQXTCJUNSCZIN-FMQUCBEESA-N. The full InChI is InChI=1S/C17H17N3O6/c1-4-26-17(25)13-8(2)14(18-9(13)3)20-19-12-6-10(15(21)22)5-11(7-12)16(23)24/h5-7,18H,4H2,1-3H3,(H,21,22)(H,23,24)/b20-19+.
What are the key properties of 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid?
5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 5066197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).