1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde

C12H11BrN2O2 — CID 106716779

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cnc(C=O)c2)cc1Br
InChIInChI=1S/C12H11BrN2O2/c1-17-12-3-2-9(4-11(12)13)5-15-6-10(7-16)14-8-15/h2-4,6-8H,5H2,1H3
InChIKeyXUKDSMZXLLJGCB-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.52
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde

1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde (PubChem CID 106716779) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
PubChem CID106716779
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cnc(C=O)c2)cc1Br
InChIInChI=1S/C12H11BrN2O2/c1-17-12-3-2-9(4-11(12)13)5-15-6-10(7-16)14-8-15/h2-4,6-8H,5H2,1H3
InChIKeyXUKDSMZXLLJGCB-UHFFFAOYSA-N
XLogP2.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
CID 106718473
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720587
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784664
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-diethylpyrazole
CID 82695018
5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 13494111
1-[(3-bromo-4-methoxyphenyl)methyl]indazole
CID 62140207
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
1-[(3-bromo-4-methoxyphenyl)methyl]quinoxalin-2-one
CID 9353521
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 13147290

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde (CID 106716779) is 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde is COc1ccc(Cn2cnc(C=O)c2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde?
The InChIKey is XUKDSMZXLLJGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-17-12-3-2-9(4-11(12)13)5-15-6-10(7-16)14-8-15/h2-4,6-8H,5H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde?
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde has a molecular weight of 295.14 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 106716779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).