(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol

C10H9NO4 — CID 45093035

IUPAC(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@@H](O)C=C2
InChIInChI=1S/C10H9NO4/c12-9-4-2-6-1-3-7(11(14)15)5-8(6)10(9)13/h1-5,9-10,12-13H/t9-,10+/m0/s1
InChIKeyOHVAUDNYSVJIAA-VHSXEESVSA-N
MW207.19 g/mol
LogP1.02
Rot. Bonds1

About (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol

(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol (PubChem CID 45093035) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol
PubChem CID45093035
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@@H](O)C=C2
InChIInChI=1S/C10H9NO4/c12-9-4-2-6-1-3-7(11(14)15)5-8(6)10(9)13/h1-5,9-10,12-13H/t9-,10+/m0/s1
InChIKeyOHVAUDNYSVJIAA-VHSXEESVSA-N
XLogP1.02
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol?
The IUPAC name of (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol (CID 45093035) is (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol.
What is the SMILES notation for (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol?
The canonical SMILES for (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol is O=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@@H](O)C=C2.
What is the InChIKey of (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol?
The InChIKey is OHVAUDNYSVJIAA-VHSXEESVSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9-4-2-6-1-3-7(11(14)15)5-8(6)10(9)13/h1-5,9-10,12-13H/t9-,10+/m0/s1.
What are the key properties of (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol?
(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol has a molecular weight of 207.19 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol is sourced from PubChem (CID 45093035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).