HYJDERBGUYBFNV-UHFFFAOYSA-N

C₉H₇F₂NO₃ — CID 131287060

About HYJDERBGUYBFNV-UHFFFAOYSA-N

HYJDERBGUYBFNV-UHFFFAOYSA-N (PubChem CID 131287060) has the molecular formula C₉H₇F₂NO₃ and a molecular weight of 215.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde.

Molecular Properties

• Compound Name: HYJDERBGUYBFNV-UHFFFAOYSA-N
• PubChem CID: 131287060
• Molecular Formula: C₉H₇F₂NO₃
• Molecular Weight: 215.16 g/mol
• Exact Mass: 215.04
• IUPAC Name: 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde
• SMILES: Cc1c(C=O)cc(C(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7F2NO3/c1-5-7(4-13)2-6(9(10)11)3-8(5)12(14)15/h2-4,9H,1H3
• InChIKey: HYJDERBGUYBFNV-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 60.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	215.16
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of HYJDERBGUYBFNV-UHFFFAOYSA-N?

The IUPAC name of HYJDERBGUYBFNV-UHFFFAOYSA-N (CID 131287060) is 5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde.

What is the SMILES notation for HYJDERBGUYBFNV-UHFFFAOYSA-N?

The canonical SMILES for HYJDERBGUYBFNV-UHFFFAOYSA-N is Cc1c(C=O)cc(C(F)F)cc1[N+](=O)[O-].

What is the InChIKey of HYJDERBGUYBFNV-UHFFFAOYSA-N?

The InChIKey is HYJDERBGUYBFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c1-5-7(4-13)2-6(9(10)11)3-8(5)12(14)15/h2-4,9H,1H3.

What are the key properties of HYJDERBGUYBFNV-UHFFFAOYSA-N?

HYJDERBGUYBFNV-UHFFFAOYSA-N has a molecular weight of 215.16 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for HYJDERBGUYBFNV-UHFFFAOYSA-N is sourced from PubChem (CID 131287060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131287060 — identifiers, structure, computed properties (public domain)

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