5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde

C16H16N2O3 — CID 169334453

IUPAC5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde
SMILESCc1c(-c2ccc(C=O)o2)cccc1N1CCCNC1=O
InChIInChI=1S/C16H16N2O3/c1-11-13(15-7-6-12(10-19)21-15)4-2-5-14(11)18-9-3-8-17-16(18)20/h2,4-7,10H,3,8-9H2,1H3,(H,17,20)
InChIKeyVXFNKVYYZLTJQR-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.99
Rot. Bonds3

About 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde

5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde (PubChem CID 169334453) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde
PubChem CID169334453
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde
SMILESCc1c(-c2ccc(C=O)o2)cccc1N1CCCNC1=O
InChIInChI=1S/C16H16N2O3/c1-11-13(15-7-6-12(10-19)21-15)4-2-5-14(11)18-9-3-8-17-16(18)20/h2,4-7,10H,3,8-9H2,1H3,(H,17,20)
InChIKeyVXFNKVYYZLTJQR-UHFFFAOYSA-N
XLogP2.99
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde (CID 169334453) is 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde is Cc1c(-c2ccc(C=O)o2)cccc1N1CCCNC1=O.
What is the InChIKey of 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde?
The InChIKey is VXFNKVYYZLTJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-13(15-7-6-12(10-19)21-15)4-2-5-14(11)18-9-3-8-17-16(18)20/h2,4-7,10H,3,8-9H2,1H3,(H,17,20).
What are the key properties of 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde?
5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde has a molecular weight of 284.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169334453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).