5-nitronaphthalene-1,2-diol

C10H7NO4 — CID 139880098

IUPAC5-nitronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1cccc2c(O)c(O)ccc12
InChIInChI=1S/C10H7NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,12-13H
InChIKeyWKDKMLGQJJBVFX-UHFFFAOYSA-N
MW205.17 g/mol
LogP2.16
Rot. Bonds1

About 5-nitronaphthalene-1,2-diol

5-nitronaphthalene-1,2-diol (PubChem CID 139880098) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 5-nitronaphthalene-1,2-diol.

Molecular Properties

Compound Name5-nitronaphthalene-1,2-diol
PubChem CID139880098
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name5-nitronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1cccc2c(O)c(O)ccc12
InChIInChI=1S/C10H7NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,12-13H
InChIKeyWKDKMLGQJJBVFX-UHFFFAOYSA-N
XLogP2.16
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-nitronaphthalene-1,2-diol
CID 54339442
potassium 2-methoxy-3-nitrophenol
CID 67083613
8-bromo-4-nitronaphthalen-1-ol
CID 10516017
1,5,9-trinitrotriphenylene
CID 86227277
6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde
CID 159092993
1-nitronaphthalene;hydrate
CID 174470741
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene
CID 101207854
disodium;hydride;2-nitrophenol
CID 174745512
methanol;2-nitrophenol
CID 157303764
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315

Frequently Asked Questions

What is the IUPAC name of 5-nitronaphthalene-1,2-diol?
The IUPAC name of 5-nitronaphthalene-1,2-diol (CID 139880098) is 5-nitronaphthalene-1,2-diol.
What is the SMILES notation for 5-nitronaphthalene-1,2-diol?
The canonical SMILES for 5-nitronaphthalene-1,2-diol is O=[N+]([O-])c1cccc2c(O)c(O)ccc12.
What is the InChIKey of 5-nitronaphthalene-1,2-diol?
The InChIKey is WKDKMLGQJJBVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,12-13H.
What are the key properties of 5-nitronaphthalene-1,2-diol?
5-nitronaphthalene-1,2-diol has a molecular weight of 205.17 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitronaphthalene-1,2-diol is sourced from PubChem (CID 139880098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).