1-ethenyl-2-nitrobenzene;phenol

C14H13NO3 — CID 174937072

IUPAC1-ethenyl-2-nitrobenzene;phenol
SMILESC=Cc1ccccc1[N+](=O)[O-].Oc1ccccc1
InChIInChI=1S/C8H7NO2.C6H6O/c1-2-7-5-3-4-6-8(7)9(10)11;7-6-4-2-1-3-5-6/h2-6H,1H2;1-5,7H
InChIKeyTYBKUSBRHWQAMJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.63
Rot. Bonds2

About 1-ethenyl-2-nitrobenzene;phenol

1-ethenyl-2-nitrobenzene;phenol (PubChem CID 174937072) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-ethenyl-2-nitrobenzene;phenol.

Molecular Properties

Compound Name1-ethenyl-2-nitrobenzene;phenol
PubChem CID174937072
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-ethenyl-2-nitrobenzene;phenol
SMILESC=Cc1ccccc1[N+](=O)[O-].Oc1ccccc1
InChIInChI=1S/C8H7NO2.C6H6O/c1-2-7-5-3-4-6-8(7)9(10)11;7-6-4-2-1-3-5-6/h2-6H,1H2;1-5,7H
InChIKeyTYBKUSBRHWQAMJ-UHFFFAOYSA-N
XLogP3.63
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.63
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 1-ethenyl-2-nitrobenzene;phenol?
The IUPAC name of 1-ethenyl-2-nitrobenzene;phenol (CID 174937072) is 1-ethenyl-2-nitrobenzene;phenol.
What is the SMILES notation for 1-ethenyl-2-nitrobenzene;phenol?
The canonical SMILES for 1-ethenyl-2-nitrobenzene;phenol is C=Cc1ccccc1[N+](=O)[O-].Oc1ccccc1.
What is the InChIKey of 1-ethenyl-2-nitrobenzene;phenol?
The InChIKey is TYBKUSBRHWQAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C6H6O/c1-2-7-5-3-4-6-8(7)9(10)11;7-6-4-2-1-3-5-6/h2-6H,1H2;1-5,7H.
What are the key properties of 1-ethenyl-2-nitrobenzene;phenol?
1-ethenyl-2-nitrobenzene;phenol has a molecular weight of 243.26 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-nitrobenzene;phenol is sourced from PubChem (CID 174937072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).