(3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide

C24H21BrN2O6 — CID 122193631

IUPAC(3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21N2O6.BrH/c1-30-21-7-6-19-20(24(21)31-2)15-32-22(23(19)27)13-16-8-10-25(11-9-16)14-17-4-3-5-18(12-17)26(28)29;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1/b22-13-;
InChIKeyBLHPKPOXRHQXBK-BWLGBDCWSA-M
MW513.34 g/mol
LogP0.71
Rot. Bonds6

About (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide

(3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide (PubChem CID 122193631) has the molecular formula C24H21BrN2O6 and a molecular weight of 513.34 g/mol. Its IUPAC name is (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide.

Molecular Properties

Compound Name(3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
PubChem CID122193631
Molecular FormulaC24H21BrN2O6
Molecular Weight513.34 g/mol
Exact Mass512.06
IUPAC Name(3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21N2O6.BrH/c1-30-21-7-6-19-20(24(21)31-2)15-32-22(23(19)27)13-16-8-10-25(11-9-16)14-17-4-3-5-18(12-17)26(28)29;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1/b22-13-;
InChIKeyBLHPKPOXRHQXBK-BWLGBDCWSA-M
XLogP0.71
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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'}

Analyze (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide 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

3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
CID 176731691
3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
CID 176731699
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
3-methoxy-2-[(3-nitrophenyl)methoxy]benzonitrile
CID 2973917
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 10503390
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide
CID 178159376
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxy-8-phenylmethoxychromen-4-one
CID 10550673
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569

Frequently Asked Questions

What is the IUPAC name of (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The IUPAC name of (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide (CID 122193631) is (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide.
What is the SMILES notation for (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The canonical SMILES for (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide is COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2=O.[Br-].
What is the InChIKey of (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The InChIKey is BLHPKPOXRHQXBK-BWLGBDCWSA-M. The full InChI is InChI=1S/C24H21N2O6.BrH/c1-30-21-7-6-19-20(24(21)31-2)15-32-22(23(19)27)13-16-8-10-25(11-9-16)14-17-4-3-5-18(12-17)26(28)29;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1/b22-13-;.
What are the key properties of (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
(3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide has a molecular weight of 513.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide is sourced from PubChem (CID 122193631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).