3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol

C19H19N3O4 — CID 56620957

IUPAC3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol
SMILESC=CCc1cc(O)c(CC=C)c(C/N=N/c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C19H19N3O4/c1-3-5-13-11-18(23)16(6-4-2)17(19(13)24)12-20-21-14-7-9-15(10-8-14)22(25)26/h3-4,7-11,23-24H,1-2,5-6,12H2/b21-20+
InChIKeyROWVKPQLTSXDRF-QZQOTICOSA-N
MW353.38 g/mol
LogP4.75
Rot. Bonds8

About 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol

3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol (PubChem CID 56620957) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol.

Molecular Properties

Compound Name3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol
PubChem CID56620957
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol
SMILESC=CCc1cc(O)c(CC=C)c(C/N=N/c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C19H19N3O4/c1-3-5-13-11-18(23)16(6-4-2)17(19(13)24)12-20-21-14-7-9-15(10-8-14)22(25)26/h3-4,7-11,23-24H,1-2,5-6,12H2/b21-20+
InChIKeyROWVKPQLTSXDRF-QZQOTICOSA-N
XLogP4.75
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(phenyldiazenylmethyl)-2,5-bis(prop-2-enyl)benzene-1,4-diol
CID 56620005
2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol
CID 137118455
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
2-hydroxy-4-[(4-nitrophenyl)diazenyl]benzaldehyde
CID 155663799
3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol
CID 136695318
2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
CID 135612765
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
2,3-dimethyl-4-nitro-6-prop-2-enylphenol
CID 10488526
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethanol
CID 19702708
methyl-(4-nitrophenyl)diazene
CID 20760343
5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
3,4-bis(prop-2-enyl)benzene-1,2-diol;4,5-bis(prop-2-enyl)benzene-1,2-diol
CID 157436892

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol?
The IUPAC name of 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol (CID 56620957) is 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol.
What is the SMILES notation for 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol?
The canonical SMILES for 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol is C=CCc1cc(O)c(CC=C)c(C/N=N/c2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol?
The InChIKey is ROWVKPQLTSXDRF-QZQOTICOSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-3-5-13-11-18(23)16(6-4-2)17(19(13)24)12-20-21-14-7-9-15(10-8-14)22(25)26/h3-4,7-11,23-24H,1-2,5-6,12H2/b21-20+.
What are the key properties of 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol?
3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol has a molecular weight of 353.38 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-nitrophenyl)diazenyl]methyl]-2,5-bis(prop-2-enyl)benzene-1,4-diol is sourced from PubChem (CID 56620957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).