4-nitronaphthalene-1,2-diol

C10H7NO4 — CID 54339442

IUPAC4-nitronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C10H7NO4/c12-9-5-8(11(14)15)6-3-1-2-4-7(6)10(9)13/h1-5,12-13H
InChIKeyTXWQYMOMERJHKO-UHFFFAOYSA-N
MW205.17 g/mol
LogP2.16
Rot. Bonds1

About 4-nitronaphthalene-1,2-diol

4-nitronaphthalene-1,2-diol (PubChem CID 54339442) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 4-nitronaphthalene-1,2-diol.

Molecular Properties

Compound Name4-nitronaphthalene-1,2-diol
PubChem CID54339442
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name4-nitronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C10H7NO4/c12-9-5-8(11(14)15)6-3-1-2-4-7(6)10(9)13/h1-5,12-13H
InChIKeyTXWQYMOMERJHKO-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

5-nitronaphthalene-1,2-diol
CID 139880098
1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
CID 121011643
4-bromo-2-nitronaphthalen-1-ol
CID 11572534
2,4-dinitronaphthalene-1-thiol
CID 163754778
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
3,6,8-trinitropyren-1-ol
CID 144704820
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
1,2-dichloro-4-nitronaphthalene
CID 154116604
disodium;hydride;2-nitrophenol
CID 174745512
methanol;2-nitrophenol
CID 157303764
3-nitronaphthalen-2-ol
CID 15859501

Frequently Asked Questions

What is the IUPAC name of 4-nitronaphthalene-1,2-diol?
The IUPAC name of 4-nitronaphthalene-1,2-diol (CID 54339442) is 4-nitronaphthalene-1,2-diol.
What is the SMILES notation for 4-nitronaphthalene-1,2-diol?
The canonical SMILES for 4-nitronaphthalene-1,2-diol is O=[N+]([O-])c1cc(O)c(O)c2ccccc12.
What is the InChIKey of 4-nitronaphthalene-1,2-diol?
The InChIKey is TXWQYMOMERJHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-9-5-8(11(14)15)6-3-1-2-4-7(6)10(9)13/h1-5,12-13H.
What are the key properties of 4-nitronaphthalene-1,2-diol?
4-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 4-nitronaphthalene-1,2-diol is sourced from PubChem (CID 54339442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).