3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde

C9H7F2NO4 — CID 171032273

IUPAC3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde
SMILESCc1c(OC(F)F)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO4/c1-5-7(12(14)15)2-6(4-13)3-8(5)16-9(10)11/h2-4,9H,1H3
InChIKeyHJFZVXKFUFMAOC-UHFFFAOYSA-N
MW231.15 g/mol
LogP2.32
Rot. Bonds4

About 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde

3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde (PubChem CID 171032273) has the molecular formula C9H7F2NO4 and a molecular weight of 231.15 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde
PubChem CID171032273
Molecular FormulaC9H7F2NO4
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde
SMILESCc1c(OC(F)F)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO4/c1-5-7(12(14)15)2-6(4-13)3-8(5)16-9(10)11/h2-4,9H,1H3
InChIKeyHJFZVXKFUFMAOC-UHFFFAOYSA-N
XLogP2.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 52.32
H-Bond Donors ≤ 50
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'}

Analyze 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
(E)-3-[2-(difluoromethoxy)-4-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027457
2-(difluoromethoxy)-4-formyl-6-methylbenzoic acid
CID 171032084
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
CID 123757501
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
3-(difluoromethoxy)-5-methyl-2-nitrobenzaldehyde
CID 171032274
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
4-formyl-2-methoxy-6-nitrobenzamide
CID 171023035
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
CID 171031933
(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 171027758

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde?
The IUPAC name of 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde (CID 171032273) is 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde.
What is the SMILES notation for 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde?
The canonical SMILES for 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde is Cc1c(OC(F)F)cc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde?
The InChIKey is HJFZVXKFUFMAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO4/c1-5-7(12(14)15)2-6(4-13)3-8(5)16-9(10)11/h2-4,9H,1H3.
What are the key properties of 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde?
3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde has a molecular weight of 231.15 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde is sourced from PubChem (CID 171032273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).