4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one

C6H8ClNO3 — CID 151552472

IUPAC4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1CN(C)Cl
InChIInChI=1S/C6H8ClNO3/c1-4-5(3-8(2)7)11-6(9)10-4/h3H2,1-2H3
InChIKeyQATYYBLZHGKGSN-UHFFFAOYSA-N
MW177.59 g/mol
LogP1.13
Rot. Bonds2

About 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one

4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 151552472) has the molecular formula C6H8ClNO3 and a molecular weight of 177.59 g/mol. Its IUPAC name is 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one
PubChem CID151552472
Molecular FormulaC6H8ClNO3
Molecular Weight177.59 g/mol
Exact Mass177.02
IUPAC Name4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1CN(C)Cl
InChIInChI=1S/C6H8ClNO3/c1-4-5(3-8(2)7)11-6(9)10-4/h3H2,1-2H3
InChIKeyQATYYBLZHGKGSN-UHFFFAOYSA-N
XLogP1.13
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one (CID 151552472) is 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one is Cc1oc(=O)oc1CN(C)Cl.
What is the InChIKey of 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one?
The InChIKey is QATYYBLZHGKGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO3/c1-4-5(3-8(2)7)11-6(9)10-4/h3H2,1-2H3.
What are the key properties of 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one?
4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 177.59 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[chloro(methyl)amino]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 151552472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).