methanol;4-nitrobenzaldehyde

C8H9NO4 — CID 18371086

IUPACmethanol;4-nitrobenzaldehyde
SMILESCO.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO3.CH4O/c9-5-6-1-3-7(4-2-6)8(10)11;1-2/h1-5H;2H,1H3
InChIKeyKHCVIXPOLSQESX-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.02
Rot. Bonds2

About methanol;4-nitrobenzaldehyde

methanol;4-nitrobenzaldehyde (PubChem CID 18371086) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is methanol;4-nitrobenzaldehyde.

Molecular Properties

Compound Namemethanol;4-nitrobenzaldehyde
PubChem CID18371086
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Namemethanol;4-nitrobenzaldehyde
SMILESCO.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO3.CH4O/c9-5-6-1-3-7(4-2-6)8(10)11;1-2/h1-5H;2H,1H3
InChIKeyKHCVIXPOLSQESX-UHFFFAOYSA-N
XLogP1.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 methanol;4-nitrobenzaldehyde?
The IUPAC name of methanol;4-nitrobenzaldehyde (CID 18371086) is methanol;4-nitrobenzaldehyde.
What is the SMILES notation for methanol;4-nitrobenzaldehyde?
The canonical SMILES for methanol;4-nitrobenzaldehyde is CO.O=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methanol;4-nitrobenzaldehyde?
The InChIKey is KHCVIXPOLSQESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3.CH4O/c9-5-6-1-3-7(4-2-6)8(10)11;1-2/h1-5H;2H,1H3.
What are the key properties of methanol;4-nitrobenzaldehyde?
methanol;4-nitrobenzaldehyde has a molecular weight of 183.16 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-nitrobenzaldehyde is sourced from PubChem (CID 18371086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).