3-nitronaphthalene-1,2-diol

C10H7NO4 — CID 3996428

IUPAC3-nitronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1cc2ccccc2c(O)c1O
InChIInChI=1S/C10H7NO4/c12-9-7-4-2-1-3-6(7)5-8(10(9)13)11(14)15/h1-5,12-13H
InChIKeyMAPFDDLIANARRO-UHFFFAOYSA-N
MW205.17 g/mol
LogP2.16
Rot. Bonds1

About 3-nitronaphthalene-1,2-diol

3-nitronaphthalene-1,2-diol (PubChem CID 3996428) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-nitronaphthalene-1,2-diol.

Molecular Properties

Compound Name3-nitronaphthalene-1,2-diol
PubChem CID3996428
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name3-nitronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1cc2ccccc2c(O)c1O
InChIInChI=1S/C10H7NO4/c12-9-7-4-2-1-3-6(7)5-8(10(9)13)11(14)15/h1-5,12-13H
InChIKeyMAPFDDLIANARRO-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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Frequently Asked Questions

What is the IUPAC name of 3-nitronaphthalene-1,2-diol?
The IUPAC name of 3-nitronaphthalene-1,2-diol (CID 3996428) is 3-nitronaphthalene-1,2-diol.
What is the SMILES notation for 3-nitronaphthalene-1,2-diol?
The canonical SMILES for 3-nitronaphthalene-1,2-diol is O=[N+]([O-])c1cc2ccccc2c(O)c1O.
What is the InChIKey of 3-nitronaphthalene-1,2-diol?
The InChIKey is MAPFDDLIANARRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-9-7-4-2-1-3-6(7)5-8(10(9)13)11(14)15/h1-5,12-13H.
What are the key properties of 3-nitronaphthalene-1,2-diol?
3-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 3-nitronaphthalene-1,2-diol is sourced from PubChem (CID 3996428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).