1-fluoro-2-methoxy-3-methyl-5-nitrobenzene

C8H8FNO3 — CID 131014124

IUPAC1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
SMILESCOc1c(C)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C8H8FNO3/c1-5-3-6(10(11)12)4-7(9)8(5)13-2/h3-4H,1-2H3
InChIKeyZABTXWSLVWKEPU-UHFFFAOYSA-N
MW185.15 g/mol
LogP2.05
Rot. Bonds2

About 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene

1-fluoro-2-methoxy-3-methyl-5-nitrobenzene (PubChem CID 131014124) has the molecular formula C8H8FNO3 and a molecular weight of 185.15 g/mol. Its IUPAC name is 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
PubChem CID131014124
Molecular FormulaC8H8FNO3
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
SMILESCOc1c(C)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C8H8FNO3/c1-5-3-6(10(11)12)4-7(9)8(5)13-2/h3-4H,1-2H3
InChIKeyZABTXWSLVWKEPU-UHFFFAOYSA-N
XLogP2.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 52.05
H-Bond Donors ≤ 50
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'}

Analyze 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene 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

1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
2-fluoro-6-methyl-4-nitrobenzaldehyde
CID 131125676
O-[(3-fluoro-2-methoxy-5-nitrophenyl)methyl]hydroxylamine
CID 117307657
5-chloro-2-(2-fluoro-6-methyl-4-nitrophenoxy)pyrimidine
CID 168937911
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
1-(3-fluoro-2-methoxy-5-nitrophenyl)propan-2-ol
CID 117329841
2-(3-fluoro-2-methoxy-5-nitrophenyl)propan-1-ol
CID 117329910
2-(3-fluoro-2-methoxy-5-nitrophenyl)-2-methylpropan-1-ol
CID 117359252
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine
CID 117424308
1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone
CID 117357062

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene?
The IUPAC name of 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene (CID 131014124) is 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene.
What is the SMILES notation for 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene?
The canonical SMILES for 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene is COc1c(C)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene?
The InChIKey is ZABTXWSLVWKEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO3/c1-5-3-6(10(11)12)4-7(9)8(5)13-2/h3-4H,1-2H3.
What are the key properties of 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene?
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene has a molecular weight of 185.15 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methoxy-3-methyl-5-nitrobenzene is sourced from PubChem (CID 131014124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).