ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate

C19H15N3O5 — CID 3020408

IUPACethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5/c1-2-27-19(24)13-7-9-15(16(11-13)22(25)26)20-21-18-14-6-4-3-5-12(14)8-10-17(18)23/h3-11,23H,2H2,1H3/b21-20+
InChIKeyKIHXVGLHHYYKOV-QZQOTICOSA-N
MW365.35 g/mol
LogP5.05
Rot. Bonds5

About ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate

ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate (PubChem CID 3020408) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
PubChem CID3020408
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Nameethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5/c1-2-27-19(24)13-7-9-15(16(11-13)22(25)26)20-21-18-14-6-4-3-5-12(14)8-10-17(18)23/h3-11,23H,2H2,1H3/b21-20+
InChIKeyKIHXVGLHHYYKOV-QZQOTICOSA-N
XLogP5.05
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.35
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 135571121
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
CID 168602151
sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol
CID 173461960
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 1-hydroxyphenanthrene-3-carboxylate
CID 101488924
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
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
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate (CID 3020408) is ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate is CCOC(=O)c1ccc(/N=N/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate?
The InChIKey is KIHXVGLHHYYKOV-QZQOTICOSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-2-27-19(24)13-7-9-15(16(11-13)22(25)26)20-21-18-14-6-4-3-5-12(14)8-10-17(18)23/h3-11,23H,2H2,1H3/b21-20+.
What are the key properties of ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate?
ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate has a molecular weight of 365.35 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate is sourced from PubChem (CID 3020408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).