2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal

C8H14N2O2 — CID 54470373

IUPAC2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal
SMILESCC(C=O)C/N=N/CC(C)C=O
InChIInChI=1S/C8H14N2O2/c1-7(5-11)3-9-10-4-8(2)6-12/h5-8H,3-4H2,1-2H3/b10-9+
InChIKeyCTBXJQFGAKXGJZ-MDZDMXLPSA-N
MW170.21 g/mol
LogP1.11
Rot. Bonds6

About 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal

2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal (PubChem CID 54470373) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal
PubChem CID54470373
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal
SMILESCC(C=O)C/N=N/CC(C)C=O
InChIInChI=1S/C8H14N2O2/c1-7(5-11)3-9-10-4-8(2)6-12/h5-8H,3-4H2,1-2H3/b10-9+
InChIKeyCTBXJQFGAKXGJZ-MDZDMXLPSA-N
XLogP1.11
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal?
The IUPAC name of 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal (CID 54470373) is 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal.
What is the SMILES notation for 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal?
The canonical SMILES for 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal is CC(C=O)C/N=N/CC(C)C=O.
What is the InChIKey of 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal?
The InChIKey is CTBXJQFGAKXGJZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-7(5-11)3-9-10-4-8(2)6-12/h5-8H,3-4H2,1-2H3/b10-9+.
What are the key properties of 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal?
2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal has a molecular weight of 170.21 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal is sourced from PubChem (CID 54470373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).