4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

C21H17BrN2O4 — CID 118730837

IUPAC4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
SMILESCOc1cccc2cc(-c3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)oc12.[Br-]
InChIInChI=1S/C21H17N2O4.BrH/c1-26-19-4-2-3-17-13-20(27-21(17)19)16-9-11-22(12-10-16)14-15-5-7-18(8-6-15)23(24)25;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyCFRMOMBFCRBZNB-UHFFFAOYSA-M
MW441.28 g/mol
LogP1.36
Rot. Bonds5

About 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide (PubChem CID 118730837) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
PubChem CID118730837
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
SMILESCOc1cccc2cc(-c3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)oc12.[Br-]
InChIInChI=1S/C21H17N2O4.BrH/c1-26-19-4-2-3-17-13-20(27-21(17)19)16-9-11-22(12-10-16)14-15-5-7-18(8-6-15)23(24)25;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyCFRMOMBFCRBZNB-UHFFFAOYSA-M
XLogP1.36
TPSA69.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide (CID 118730837) is 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide is COc1cccc2cc(-c3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)oc12.[Br-].
What is the InChIKey of 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The InChIKey is CFRMOMBFCRBZNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17N2O4.BrH/c1-26-19-4-2-3-17-13-20(27-21(17)19)16-9-11-22(12-10-16)14-15-5-7-18(8-6-15)23(24)25;/h2-13H,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide has a molecular weight of 441.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 118730837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).