3-nitro-5-(2-phenylethyl)benzene-1,2-diol

C14H13NO4 — CID 11097276

IUPAC3-nitro-5-(2-phenylethyl)benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(CCc2ccccc2)cc(O)c1O
InChIInChI=1S/C14H13NO4/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-5,8-9,16-17H,6-7H2
InChIKeyIBRPLCDXFQUDAU-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.79
Rot. Bonds4

About 3-nitro-5-(2-phenylethyl)benzene-1,2-diol

3-nitro-5-(2-phenylethyl)benzene-1,2-diol (PubChem CID 11097276) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-nitro-5-(2-phenylethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-5-(2-phenylethyl)benzene-1,2-diol
PubChem CID11097276
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-nitro-5-(2-phenylethyl)benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(CCc2ccccc2)cc(O)c1O
InChIInChI=1S/C14H13NO4/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-5,8-9,16-17H,6-7H2
InChIKeyIBRPLCDXFQUDAU-UHFFFAOYSA-N
XLogP2.79
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.79
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-nitro-5-(2-phenylethyl)benzene-1,2-diol?
The IUPAC name of 3-nitro-5-(2-phenylethyl)benzene-1,2-diol (CID 11097276) is 3-nitro-5-(2-phenylethyl)benzene-1,2-diol.
What is the SMILES notation for 3-nitro-5-(2-phenylethyl)benzene-1,2-diol?
The canonical SMILES for 3-nitro-5-(2-phenylethyl)benzene-1,2-diol is O=[N+]([O-])c1cc(CCc2ccccc2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-(2-phenylethyl)benzene-1,2-diol?
The InChIKey is IBRPLCDXFQUDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-5,8-9,16-17H,6-7H2.
What are the key properties of 3-nitro-5-(2-phenylethyl)benzene-1,2-diol?
3-nitro-5-(2-phenylethyl)benzene-1,2-diol has a molecular weight of 259.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(2-phenylethyl)benzene-1,2-diol is sourced from PubChem (CID 11097276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).