[4-(2-nitroethyl)phenyl]methanol

C9H11NO3 — CID 58219289

IUPAC[4-(2-nitroethyl)phenyl]methanol
SMILESO=[N+]([O-])CCc1ccc(CO)cc1
InChIInChI=1S/C9H11NO3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,11H,5-7H2
InChIKeyRKRZPFHDVBTOBS-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.00
Rot. Bonds4

About [4-(2-nitroethyl)phenyl]methanol

[4-(2-nitroethyl)phenyl]methanol (PubChem CID 58219289) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is [4-(2-nitroethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-(2-nitroethyl)phenyl]methanol
PubChem CID58219289
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name[4-(2-nitroethyl)phenyl]methanol
SMILESO=[N+]([O-])CCc1ccc(CO)cc1
InChIInChI=1S/C9H11NO3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,11H,5-7H2
InChIKeyRKRZPFHDVBTOBS-UHFFFAOYSA-N
XLogP1.00
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-(2-nitroethyl)phenyl]methanol?
The IUPAC name of [4-(2-nitroethyl)phenyl]methanol (CID 58219289) is [4-(2-nitroethyl)phenyl]methanol.
What is the SMILES notation for [4-(2-nitroethyl)phenyl]methanol?
The canonical SMILES for [4-(2-nitroethyl)phenyl]methanol is O=[N+]([O-])CCc1ccc(CO)cc1.
What is the InChIKey of [4-(2-nitroethyl)phenyl]methanol?
The InChIKey is RKRZPFHDVBTOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,11H,5-7H2.
What are the key properties of [4-(2-nitroethyl)phenyl]methanol?
[4-(2-nitroethyl)phenyl]methanol has a molecular weight of 181.19 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitroethyl)phenyl]methanol is sourced from PubChem (CID 58219289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).