1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene

C11H14FNO4 — CID 155692114

IUPAC1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
SMILESCCCOCc1cc([N+](=O)[O-])c(OC)cc1F
InChIInChI=1S/C11H14FNO4/c1-3-4-17-7-8-5-10(13(14)15)11(16-2)6-9(8)12/h5-6H,3-4,7H2,1-2H3
InChIKeyPXAXVWLCGXVNAU-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.67
Rot. Bonds6

About 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene

1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene (PubChem CID 155692114) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
PubChem CID155692114
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
SMILESCCCOCc1cc([N+](=O)[O-])c(OC)cc1F
InChIInChI=1S/C11H14FNO4/c1-3-4-17-7-8-5-10(13(14)15)11(16-2)6-9(8)12/h5-6H,3-4,7H2,1-2H3
InChIKeyPXAXVWLCGXVNAU-UHFFFAOYSA-N
XLogP2.67
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-amine
CID 164786257
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
CID 130271092
1-cyclopropyloxy-4-ethyl-5-fluoro-2-nitrobenzene
CID 159333833
sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
CID 141342125
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
methyl 2-[5-fluoro-4-(hydroxymethyl)-2-nitrophenoxy]acetate
CID 176611679

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene?
The IUPAC name of 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene (CID 155692114) is 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene.
What is the SMILES notation for 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene?
The canonical SMILES for 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene is CCCOCc1cc([N+](=O)[O-])c(OC)cc1F.
What is the InChIKey of 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene?
The InChIKey is PXAXVWLCGXVNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-3-4-17-7-8-5-10(13(14)15)11(16-2)6-9(8)12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene?
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene has a molecular weight of 243.23 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene is sourced from PubChem (CID 155692114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).