1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde

C8H9N3O — CID 84651560

IUPAC1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde
SMILESCn1cnc2c1cc(C=O)n2C
InChIInChI=1S/C8H9N3O/c1-10-5-9-8-7(10)3-6(4-12)11(8)2/h3-5H,1-2H3
InChIKeyLNRXKEFMJOFRQW-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.72
Rot. Bonds1

About 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde

1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde (PubChem CID 84651560) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde.

Molecular Properties

Compound Name1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde
PubChem CID84651560
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde
SMILESCn1cnc2c1cc(C=O)n2C
InChIInChI=1S/C8H9N3O/c1-10-5-9-8-7(10)3-6(4-12)11(8)2/h3-5H,1-2H3
InChIKeyLNRXKEFMJOFRQW-UHFFFAOYSA-N
XLogP0.72
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.72
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-methylpyrrolo[3,2-c]pyridine-2-carbaldehyde
CID 82415580
1-methyl-4-[(2-methylpropan-2-yl)oxy]pyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 84695709
5-bromo-1-methylimidazole-4-carbaldehyde
CID 12742278
1,7-dimethylpyrrolo[2,3-c]pyridine-2-carbaldehyde
CID 166475948
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 177354322
1-methyl-3-pyrimidin-2-ylpyrazole-5-carbaldehyde
CID 175957733
7-chloro-1-methylpyrrolo[2,3-c]pyridine-2-carbaldehyde;methanol
CID 166476014
1,7-dimethylpyrrolo[2,3-c]pyridine-2-carbaldehyde;methanol
CID 166476022
1-methylpyrrole-2,3,5-tricarbaldehyde
CID 12914965
7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 142705520
1,3,7-trimethyl-2-sulfanylidenepurin-6-one
CID 23269076
5-chloro-1-methylpyrrolo[3,2-b]pyridine-2-carbaldehyde
CID 84665767

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde?
The IUPAC name of 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde (CID 84651560) is 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde.
What is the SMILES notation for 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde?
The canonical SMILES for 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde is Cn1cnc2c1cc(C=O)n2C.
What is the InChIKey of 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde?
The InChIKey is LNRXKEFMJOFRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-10-5-9-8-7(10)3-6(4-12)11(8)2/h3-5H,1-2H3.
What are the key properties of 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde?
1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde has a molecular weight of 163.18 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde is sourced from PubChem (CID 84651560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).