2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde

C12H10N2O3 — CID 39225125

IUPAC2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde
SMILESCOc1cc(-c2cncnc2)cc(C=O)c1O
InChIInChI=1S/C12H10N2O3/c1-17-11-3-8(2-9(6-15)12(11)16)10-4-13-7-14-5-10/h2-7,16H,1H3
InChIKeyNJKWZSYIJYLNDO-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.67
Rot. Bonds3

About 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde

2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde (PubChem CID 39225125) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde
PubChem CID39225125
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde
SMILESCOc1cc(-c2cncnc2)cc(C=O)c1O
InChIInChI=1S/C12H10N2O3/c1-17-11-3-8(2-9(6-15)12(11)16)10-4-13-7-14-5-10/h2-7,16H,1H3
InChIKeyNJKWZSYIJYLNDO-UHFFFAOYSA-N
XLogP1.67
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde?
The IUPAC name of 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde (CID 39225125) is 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde?
The canonical SMILES for 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde is COc1cc(-c2cncnc2)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde?
The InChIKey is NJKWZSYIJYLNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-17-11-3-8(2-9(6-15)12(11)16)10-4-13-7-14-5-10/h2-7,16H,1H3.
What are the key properties of 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde?
2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde has a molecular weight of 230.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-pyrimidin-5-ylbenzaldehyde is sourced from PubChem (CID 39225125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).