5-fluoro-2-(nitromethyl)benzaldehyde

C8H6FNO3 — CID 138974464

IUPAC5-fluoro-2-(nitromethyl)benzaldehyde
SMILESO=Cc1cc(F)ccc1C[N+](=O)[O-]
InChIInChI=1S/C8H6FNO3/c9-8-2-1-6(4-10(12)13)7(3-8)5-11/h1-3,5H,4H2
InChIKeyJWWIBCULSBVEHU-UHFFFAOYSA-N
MW183.14 g/mol
LogP1.41
Rot. Bonds3

About 5-fluoro-2-(nitromethyl)benzaldehyde

5-fluoro-2-(nitromethyl)benzaldehyde (PubChem CID 138974464) has the molecular formula C8H6FNO3 and a molecular weight of 183.14 g/mol. Its IUPAC name is 5-fluoro-2-(nitromethyl)benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(nitromethyl)benzaldehyde
PubChem CID138974464
Molecular FormulaC8H6FNO3
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name5-fluoro-2-(nitromethyl)benzaldehyde
SMILESO=Cc1cc(F)ccc1C[N+](=O)[O-]
InChIInChI=1S/C8H6FNO3/c9-8-2-1-6(4-10(12)13)7(3-8)5-11/h1-3,5H,4H2
InChIKeyJWWIBCULSBVEHU-UHFFFAOYSA-N
XLogP1.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-fluoro-2-(nitromethyl)benzaldehyde?
The IUPAC name of 5-fluoro-2-(nitromethyl)benzaldehyde (CID 138974464) is 5-fluoro-2-(nitromethyl)benzaldehyde.
What is the SMILES notation for 5-fluoro-2-(nitromethyl)benzaldehyde?
The canonical SMILES for 5-fluoro-2-(nitromethyl)benzaldehyde is O=Cc1cc(F)ccc1C[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-(nitromethyl)benzaldehyde?
The InChIKey is JWWIBCULSBVEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3/c9-8-2-1-6(4-10(12)13)7(3-8)5-11/h1-3,5H,4H2.
What are the key properties of 5-fluoro-2-(nitromethyl)benzaldehyde?
5-fluoro-2-(nitromethyl)benzaldehyde has a molecular weight of 183.14 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(nitromethyl)benzaldehyde is sourced from PubChem (CID 138974464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).