4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde

C14H16N2O3 — CID 86694690

IUPAC4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
SMILESCOc1c(C=O)ccc2c1ncn2C1CCCCO1
InChIInChI=1S/C14H16N2O3/c1-18-14-10(8-17)5-6-11-13(14)15-9-16(11)12-4-2-3-7-19-12/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyJWKMPKSEZKQANY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.56
Rot. Bonds3

About 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde

4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde (PubChem CID 86694690) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
PubChem CID86694690
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
SMILESCOc1c(C=O)ccc2c1ncn2C1CCCCO1
InChIInChI=1S/C14H16N2O3/c1-18-14-10(8-17)5-6-11-13(14)15-9-16(11)12-4-2-3-7-19-12/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyJWKMPKSEZKQANY-UHFFFAOYSA-N
XLogP2.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-1-(oxan-2-yl)benzimidazole
CID 141364724
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 90461100
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
3-iodo-4-methoxy-1-(oxan-2-yl)indazol-5-ol
CID 169101637
6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde
CID 176852518
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59276241
5-bromo-6-methyl-1-(oxan-2-yl)benzimidazole
CID 71272225
3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574778
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
CID 157497420

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde?
The IUPAC name of 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde (CID 86694690) is 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde.
What is the SMILES notation for 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde?
The canonical SMILES for 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde is COc1c(C=O)ccc2c1ncn2C1CCCCO1.
What is the InChIKey of 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde?
The InChIKey is JWKMPKSEZKQANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-18-14-10(8-17)5-6-11-13(14)15-9-16(11)12-4-2-3-7-19-12/h5-6,8-9,12H,2-4,7H2,1H3.
What are the key properties of 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde?
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde has a molecular weight of 260.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde is sourced from PubChem (CID 86694690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).