3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde

C21H13N3O5 — CID 139556597

IUPAC3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde
SMILESO=Cc1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H13N3O5/c25-11-13-9-19(27)21(16-7-6-14(24(28)29)10-17(13)16)23-22-20-15-4-2-1-3-12(15)5-8-18(20)26/h1-11,26-27H/b23-22+
InChIKeyGVUOTVYUYDJHIM-GHVJWSGMSA-N
MW387.35 g/mol
LogP5.54
Rot. Bonds4

About 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde

3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde (PubChem CID 139556597) has the molecular formula C21H13N3O5 and a molecular weight of 387.35 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde
PubChem CID139556597
Molecular FormulaC21H13N3O5
Molecular Weight387.35 g/mol
Exact Mass387.09
IUPAC Name3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde
SMILESO=Cc1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H13N3O5/c25-11-13-9-19(27)21(16-7-6-14(24(28)29)10-17(13)16)23-22-20-15-4-2-1-3-12(15)5-8-18(20)26/h1-11,26-27H/b23-22+
InChIKeyGVUOTVYUYDJHIM-GHVJWSGMSA-N
XLogP5.54
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
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
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740
(2,4-dimethyl-6-nitronaphthalen-1-yl)-(2-methylnaphthalen-1-yl)diazene
CID 118100515
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
1-phenyldiazenylnaphthalene-2-carbaldehyde;1-phenyldiazenylnaphthalen-2-ol
CID 159712546
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
CID 170853738
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170854303
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135544125
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde?
The IUPAC name of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde (CID 139556597) is 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde is O=Cc1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde?
The InChIKey is GVUOTVYUYDJHIM-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H13N3O5/c25-11-13-9-19(27)21(16-7-6-14(24(28)29)10-17(13)16)23-22-20-15-4-2-1-3-12(15)5-8-18(20)26/h1-11,26-27H/b23-22+.
What are the key properties of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde?
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde has a molecular weight of 387.35 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde is sourced from PubChem (CID 139556597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).