2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde

C12H11N3O5 — CID 87405399

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde
SMILESCOc1cc(-c2ncc(C=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H11N3O5/c1-19-10-3-8(12-13-5-7(6-16)14-12)9(15(17)18)4-11(10)20-2/h3-6H,1-2H3,(H,13,14)
InChIKeyOEOCHKUDIWWVPL-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.81
Rot. Bonds5

About 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde

2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde (PubChem CID 87405399) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde
PubChem CID87405399
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde
SMILESCOc1cc(-c2ncc(C=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H11N3O5/c1-19-10-3-8(12-13-5-7(6-16)14-12)9(15(17)18)4-11(10)20-2/h3-6H,1-2H3,(H,13,14)
InChIKeyOEOCHKUDIWWVPL-UHFFFAOYSA-N
XLogP1.81
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
2-(2-fluoro-5-methoxyphenyl)-1H-imidazole-5-carbaldehyde
CID 87404424
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
CID 51063963
2-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxyquinoline
CID 12695180
1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610664
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
CID 175450358
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene
CID 23141922

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde (CID 87405399) is 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde is COc1cc(-c2ncc(C=O)[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde?
The InChIKey is OEOCHKUDIWWVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-19-10-3-8(12-13-5-7(6-16)14-12)9(15(17)18)4-11(10)20-2/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde?
2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde has a molecular weight of 277.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 87405399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).