3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile

C24H21N5O3 — CID 15332864

IUPAC3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile
SMILESCN1C(=O)c2cccc3c(/N=N/c4ccc(N(CCO)CCC#N)cc4)ccc(c23)C1=O
InChIInChI=1S/C24H21N5O3/c1-28-23(31)19-5-2-4-18-21(11-10-20(22(18)19)24(28)32)27-26-16-6-8-17(9-7-16)29(14-15-30)13-3-12-25/h2,4-11,30H,3,13-15H2,1H3/b27-26+
InChIKeyVXTIEUFLGBKBFX-CYYJNZCTSA-N
MW427.46 g/mol
LogP4.19
Rot. Bonds7

About 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile

3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile (PubChem CID 15332864) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile
PubChem CID15332864
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile
SMILESCN1C(=O)c2cccc3c(/N=N/c4ccc(N(CCO)CCC#N)cc4)ccc(c23)C1=O
InChIInChI=1S/C24H21N5O3/c1-28-23(31)19-5-2-4-18-21(11-10-20(22(18)19)24(28)32)27-26-16-6-8-17(9-7-16)29(14-15-30)13-3-12-25/h2,4-11,30H,3,13-15H2,1H3/b27-26+
InChIKeyVXTIEUFLGBKBFX-CYYJNZCTSA-N
XLogP4.19
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 155039342
1-acetyl-6-[[4-(dimethylamino)phenyl]diazenyl]benzo[cd]indol-2-one
CID 20788288
[4-[bis(2-hydroxyethyl)amino]phenyl]iminocyanamide
CID 71543129
2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol
CID 59814976
3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
CID 22957477
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
CID 101369101
2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol
CID 135182893
2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
CID 102397474
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile (CID 15332864) is 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile is CN1C(=O)c2cccc3c(/N=N/c4ccc(N(CCO)CCC#N)cc4)ccc(c23)C1=O.
What is the InChIKey of 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile?
The InChIKey is VXTIEUFLGBKBFX-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-28-23(31)19-5-2-4-18-21(11-10-20(22(18)19)24(28)32)27-26-16-6-8-17(9-7-16)29(14-15-30)13-3-12-25/h2,4-11,30H,3,13-15H2,1H3/b27-26+.
What are the key properties of 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile?
3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile has a molecular weight of 427.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile is sourced from PubChem (CID 15332864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).