2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid

C18H18N4O4 — CID 91094447

IUPAC2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid
SMILESCCN(CC#N)c1ccc(/N=N/c2cc(C(O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C18H18N4O4/c1-2-22(10-9-19)14-6-4-13(5-7-14)20-21-16-11-12(17(23)24)3-8-15(16)18(25)26/h3-8,11,17,23-24H,2,10H2,1H3,(H,25,26)/b21-20+
InChIKeyZDNCTEAMDIIRRO-QZQOTICOSA-N
MW354.37 g/mol
LogP3.13
Rot. Bonds7

About 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid

2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid (PubChem CID 91094447) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid
PubChem CID91094447
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid
SMILESCCN(CC#N)c1ccc(/N=N/c2cc(C(O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C18H18N4O4/c1-2-22(10-9-19)14-6-4-13(5-7-14)20-21-16-11-12(17(23)24)3-8-15(16)18(25)26/h3-8,11,17,23-24H,2,10H2,1H3,(H,25,26)/b21-20+
InChIKeyZDNCTEAMDIIRRO-QZQOTICOSA-N
XLogP3.13
TPSA129.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid
CID 23517572
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate
CID 54545057
4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 167289773
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile
CID 22956806

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid?
The IUPAC name of 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid (CID 91094447) is 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid.
What is the SMILES notation for 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid?
The canonical SMILES for 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid is CCN(CC#N)c1ccc(/N=N/c2cc(C(O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid?
The InChIKey is ZDNCTEAMDIIRRO-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-2-22(10-9-19)14-6-4-13(5-7-14)20-21-16-11-12(17(23)24)3-8-15(16)18(25)26/h3-8,11,17,23-24H,2,10H2,1H3,(H,25,26)/b21-20+.
What are the key properties of 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid?
2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid has a molecular weight of 354.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid is sourced from PubChem (CID 91094447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).