5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde

C16H15N3O2 — CID 89426872

IUPAC5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCCc1cc(C=O)c(=O)[nH]c1-c1ccc2c(c1)ncn2C
InChIInChI=1S/C16H15N3O2/c1-3-10-6-12(8-20)16(21)18-15(10)11-4-5-14-13(7-11)17-9-19(14)2/h4-9H,3H2,1-2H3,(H,18,21)
InChIKeyPGERQQQIGCTLSI-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.30
Rot. Bonds3

About 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde

5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 89426872) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID89426872
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCCc1cc(C=O)c(=O)[nH]c1-c1ccc2c(c1)ncn2C
InChIInChI=1S/C16H15N3O2/c1-3-10-6-12(8-20)16(21)18-15(10)11-4-5-14-13(7-11)17-9-19(14)2/h4-9H,3H2,1-2H3,(H,18,21)
InChIKeyPGERQQQIGCTLSI-UHFFFAOYSA-N
XLogP2.30
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde (CID 89426872) is 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde is CCc1cc(C=O)c(=O)[nH]c1-c1ccc2c(c1)ncn2C.
What is the InChIKey of 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is PGERQQQIGCTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-10-6-12(8-20)16(21)18-15(10)11-4-5-14-13(7-11)17-9-19(14)2/h4-9H,3H2,1-2H3,(H,18,21).
What are the key properties of 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde?
5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 281.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(1-methylbenzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 89426872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).