5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid

C15H13N3O4 — CID 21351282

IUPAC5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCNc1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C15H13N3O4/c1-16-11-2-4-12(5-3-11)17-18-13-7-9(14(19)20)6-10(8-13)15(21)22/h2-8,16H,1H3,(H,19,20)(H,21,22)/b18-17+
InChIKeyJCRBWIAHIMNHBC-ISLYRVAYSA-N
MW299.29 g/mol
LogP3.54
Rot. Bonds5

About 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 21351282) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID21351282
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCNc1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C15H13N3O4/c1-16-11-2-4-12(5-3-11)17-18-13-7-9(14(19)20)6-10(8-13)15(21)22/h2-8,16H,1H3,(H,19,20)(H,21,22)/b18-17+
InChIKeyJCRBWIAHIMNHBC-ISLYRVAYSA-N
XLogP3.54
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
ethane;N-methyl-4-phenyldiazenylaniline
CID 90785372
5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid
CID 102392240
5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 89059061
N-methyl-4-(methyldiazenyl)aniline
CID 23569166
5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 89354959
4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
CID 15508802
benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline
CID 174688480
bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate
CID 139178817
4-phenyldiazenylbenzoic acid
CID 15276
3-phenyldiazenylbenzoic acid
CID 555783

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 21351282) is 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid is CNc1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is JCRBWIAHIMNHBC-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-16-11-2-4-12(5-3-11)17-18-13-7-9(14(19)20)6-10(8-13)15(21)22/h2-8,16H,1H3,(H,19,20)(H,21,22)/b18-17+.
What are the key properties of 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21351282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).