4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one

C14H18ClN3O2 — CID 154825884

IUPAC4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one
SMILESCOCC1c2ccccc2CN1C1CNNC(=O)C1Cl
InChIInChI=1S/C14H18ClN3O2/c1-20-8-12-10-5-3-2-4-9(10)7-18(12)11-6-16-17-14(19)13(11)15/h2-5,11-13,16H,6-8H2,1H3,(H,17,19)
InChIKeyJADNLDLTYVWSOW-UHFFFAOYSA-N
MW295.77 g/mol
LogP0.80
Rot. Bonds3

About 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one

4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one (PubChem CID 154825884) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one
PubChem CID154825884
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one
SMILESCOCC1c2ccccc2CN1C1CNNC(=O)C1Cl
InChIInChI=1S/C14H18ClN3O2/c1-20-8-12-10-5-3-2-4-9(10)7-18(12)11-6-16-17-14(19)13(11)15/h2-5,11-13,16H,6-8H2,1H3,(H,17,19)
InChIKeyJADNLDLTYVWSOW-UHFFFAOYSA-N
XLogP0.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one (CID 154825884) is 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one is COCC1c2ccccc2CN1C1CNNC(=O)C1Cl.
What is the InChIKey of 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The InChIKey is JADNLDLTYVWSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-20-8-12-10-5-3-2-4-9(10)7-18(12)11-6-16-17-14(19)13(11)15/h2-5,11-13,16H,6-8H2,1H3,(H,17,19).
What are the key properties of 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one?
4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one has a molecular weight of 295.77 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(methoxymethyl)-1,3-dihydroisoindol-2-yl]diazinan-3-one is sourced from PubChem (CID 154825884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).