4-[(dimethylamino)methyl]oxolane-2,3-dione

C7H11NO3 — CID 2801657

IUPAC4-[(dimethylamino)methyl]oxolane-2,3-dione
SMILESCN(C)CC1COC(=O)C1=O
InChIInChI=1S/C7H11NO3/c1-8(2)3-5-4-11-7(10)6(5)9/h5H,3-4H2,1-2H3
InChIKeyNBYRCTHMAXYMJN-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.71
Rot. Bonds2

About 4-[(dimethylamino)methyl]oxolane-2,3-dione

4-[(dimethylamino)methyl]oxolane-2,3-dione (PubChem CID 2801657) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]oxolane-2,3-dione.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]oxolane-2,3-dione
PubChem CID2801657
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-[(dimethylamino)methyl]oxolane-2,3-dione
SMILESCN(C)CC1COC(=O)C1=O
InChIInChI=1S/C7H11NO3/c1-8(2)3-5-4-11-7(10)6(5)9/h5H,3-4H2,1-2H3
InChIKeyNBYRCTHMAXYMJN-UHFFFAOYSA-N
XLogP-0.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]oxolane-2,3-dione?
The IUPAC name of 4-[(dimethylamino)methyl]oxolane-2,3-dione (CID 2801657) is 4-[(dimethylamino)methyl]oxolane-2,3-dione.
What is the SMILES notation for 4-[(dimethylamino)methyl]oxolane-2,3-dione?
The canonical SMILES for 4-[(dimethylamino)methyl]oxolane-2,3-dione is CN(C)CC1COC(=O)C1=O.
What is the InChIKey of 4-[(dimethylamino)methyl]oxolane-2,3-dione?
The InChIKey is NBYRCTHMAXYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-8(2)3-5-4-11-7(10)6(5)9/h5H,3-4H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]oxolane-2,3-dione?
4-[(dimethylamino)methyl]oxolane-2,3-dione has a molecular weight of 157.17 g/mol, XLogP of -0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]oxolane-2,3-dione is sourced from PubChem (CID 2801657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).