sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol

C21H22N3NaO4 — CID 173461960

IUPACsodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol
SMILESCCC(C)(C)c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c([N+](=O)[O-])c1.[H-].[Na+]
InChIInChI=1S/C21H21N3O4.Na.H/c1-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;;/h5-12,25-26H,4H2,1-3H3;;/q;+1;-1/b23-22+;;
InChIKeyWAJZYXLPUDRXGS-VPMNAVQSSA-N
MW403.41 g/mol
LogP3.38
Rot. Bonds5

About sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol

sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol (PubChem CID 173461960) has the molecular formula C21H22N3NaO4 and a molecular weight of 403.41 g/mol. Its IUPAC name is sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol.

Molecular Properties

Compound Namesodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol
PubChem CID173461960
Molecular FormulaC21H22N3NaO4
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Namesodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol
SMILESCCC(C)(C)c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c([N+](=O)[O-])c1.[H-].[Na+]
InChIInChI=1S/C21H21N3O4.Na.H/c1-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;;/h5-12,25-26H,4H2,1-3H3;;/q;+1;-1/b23-22+;;
InChIKeyWAJZYXLPUDRXGS-VPMNAVQSSA-N
XLogP3.38
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455339
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
1-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 135571121
ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
CID 3020408
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
sodium;cobalt;bis(1-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]naphthalen-2-ol)
CID 170839898
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
CID 137295417
sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate
CID 136736072
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol?
The IUPAC name of sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol (CID 173461960) is sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol.
What is the SMILES notation for sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol?
The canonical SMILES for sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol is CCC(C)(C)c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c([N+](=O)[O-])c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol?
The InChIKey is WAJZYXLPUDRXGS-VPMNAVQSSA-N. The full InChI is InChI=1S/C21H21N3O4.Na.H/c1-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;;/h5-12,25-26H,4H2,1-3H3;;/q;+1;-1/b23-22+;;.
What are the key properties of sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol?
sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol has a molecular weight of 403.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol is sourced from PubChem (CID 173461960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).