1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene

C12H6ClFN2O5 — CID 104835402

IUPAC1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Cl)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H6ClFN2O5/c13-8-2-1-3-11(12(8)16(19)20)21-7-4-5-10(15(17)18)9(14)6-7/h1-6H
InChIKeyJQRJWCQIWJBKSP-UHFFFAOYSA-N
MW312.64 g/mol
LogP4.09
Rot. Bonds4

About 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene

1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene (PubChem CID 104835402) has the molecular formula C12H6ClFN2O5 and a molecular weight of 312.64 g/mol. Its IUPAC name is 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
PubChem CID104835402
Molecular FormulaC12H6ClFN2O5
Molecular Weight312.64 g/mol
Exact Mass311.99
IUPAC Name1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Cl)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H6ClFN2O5/c13-8-2-1-3-11(12(8)16(19)20)21-7-4-5-10(15(17)18)9(14)6-7/h1-6H
InChIKeyJQRJWCQIWJBKSP-UHFFFAOYSA-N
XLogP4.09
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.64
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-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-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
CID 63568216
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
6-(3-chloro-2-nitrophenoxy)-1,2,3,4-tetrahydronaphthalene
CID 104835398
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
3-bromo-5-(3-chloro-2-nitrophenoxy)pyridine
CID 104835429
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
3-(3-chloro-2-nitrophenoxy)pyridine
CID 104835355
3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
CID 104717483

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene?
The IUPAC name of 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene (CID 104835402) is 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene is O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2[N+](=O)[O-])cc1F.
What is the InChIKey of 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene?
The InChIKey is JQRJWCQIWJBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2O5/c13-8-2-1-3-11(12(8)16(19)20)21-7-4-5-10(15(17)18)9(14)6-7/h1-6H.
What are the key properties of 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene?
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene has a molecular weight of 312.64 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene is sourced from PubChem (CID 104835402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).