1-(4,5-dimethoxy-2-nitrophenyl)ethanol

C10H13NO5 — CID 2754046

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)ethanol
SMILESCOc1cc(C(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H13NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-6,12H,1-3H3
InChIKeyKMRZADDYRLREOY-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.67
Rot. Bonds4

About 1-(4,5-dimethoxy-2-nitrophenyl)ethanol

1-(4,5-dimethoxy-2-nitrophenyl)ethanol (PubChem CID 2754046) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)ethanol
PubChem CID2754046
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)ethanol
SMILESCOc1cc(C(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H13NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-6,12H,1-3H3
InChIKeyKMRZADDYRLREOY-UHFFFAOYSA-N
XLogP1.67
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethanol?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethanol (CID 2754046) is 1-(4,5-dimethoxy-2-nitrophenyl)ethanol.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)ethanol?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)ethanol is COc1cc(C(C)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)ethanol?
The InChIKey is KMRZADDYRLREOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-6,12H,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)ethanol?
1-(4,5-dimethoxy-2-nitrophenyl)ethanol has a molecular weight of 227.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)ethanol is sourced from PubChem (CID 2754046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).