3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium

C20H14Cl2N2O5 — CID 123184888

IUPAC3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(CCc2c(Cl)c[n+]([O-])cc2Cl)c2c1oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14Cl2N2O5/c1-28-18-6-3-11(2-5-13-15(21)9-23(25)10-16(13)22)19-14-8-12(24(26)27)4-7-17(14)29-20(18)19/h3-4,6-10H,2,5H2,1H3
InChIKeyJBOHJSCHKLKHNT-UHFFFAOYSA-N
MW433.25 g/mol
LogP5.23
Rot. Bonds5

About 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium

3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium (PubChem CID 123184888) has the molecular formula C20H14Cl2N2O5 and a molecular weight of 433.25 g/mol. Its IUPAC name is 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium
PubChem CID123184888
Molecular FormulaC20H14Cl2N2O5
Molecular Weight433.25 g/mol
Exact Mass432.03
IUPAC Name3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(CCc2c(Cl)c[n+]([O-])cc2Cl)c2c1oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14Cl2N2O5/c1-28-18-6-3-11(2-5-13-15(21)9-23(25)10-16(13)22)19-14-8-12(24(26)27)4-7-17(14)29-20(18)19/h3-4,6-10H,2,5H2,1H3
InChIKeyJBOHJSCHKLKHNT-UHFFFAOYSA-N
XLogP5.23
TPSA92.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.25
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-methoxy-8-nitrodibenzofuran-1-carboxamide
CID 21105721
[(E)-2-(3,5-dichloro-4-pyridinyl)-1-(4-methoxy-8-nitrodibenzofuran-1-yl)ethenyl] benzoate
CID 42639796
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
CID 1324405
1-ethyl-4-methoxydibenzofuran
CID 91030787
2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
CID 99833053
azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium?
The IUPAC name of 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium (CID 123184888) is 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium is COc1ccc(CCc2c(Cl)c[n+]([O-])cc2Cl)c2c1oc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium?
The InChIKey is JBOHJSCHKLKHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O5/c1-28-18-6-3-11(2-5-13-15(21)9-23(25)10-16(13)22)19-14-8-12(24(26)27)4-7-17(14)29-20(18)19/h3-4,6-10H,2,5H2,1H3.
What are the key properties of 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium?
3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium has a molecular weight of 433.25 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[2-(4-methoxy-8-nitrodibenzofuran-1-yl)ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 123184888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).