2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid

C8H14N2O2 — CID 82412453

IUPAC2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid
SMILESCN1CCCN(C)C1=CC(=O)O
InChIInChI=1S/C8H14N2O2/c1-9-4-3-5-10(2)7(9)6-8(11)12/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyYYLWIVVWMCVQGH-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.18
Rot. Bonds1

About 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid

2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid (PubChem CID 82412453) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid
PubChem CID82412453
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid
SMILESCN1CCCN(C)C1=CC(=O)O
InChIInChI=1S/C8H14N2O2/c1-9-4-3-5-10(2)7(9)6-8(11)12/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyYYLWIVVWMCVQGH-UHFFFAOYSA-N
XLogP0.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid?
The IUPAC name of 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid (CID 82412453) is 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid.
What is the SMILES notation for 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid?
The canonical SMILES for 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid is CN1CCCN(C)C1=CC(=O)O.
What is the InChIKey of 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid?
The InChIKey is YYLWIVVWMCVQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-9-4-3-5-10(2)7(9)6-8(11)12/h6H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid?
2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid has a molecular weight of 170.21 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-1,3-diazinan-2-ylidene)acetic acid is sourced from PubChem (CID 82412453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).