5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one

C13H17ClN4O — CID 154825908

IUPAC5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one
SMILESNCC1c2ccccc2CN1C1CNNC(=O)C1Cl
InChIInChI=1S/C13H17ClN4O/c14-12-11(6-16-17-13(12)19)18-7-8-3-1-2-4-9(8)10(18)5-15/h1-4,10-12,16H,5-7,15H2,(H,17,19)
InChIKeyPPHZCDQEXBCEHV-UHFFFAOYSA-N
MW280.76 g/mol
LogP0.11
Rot. Bonds2

About 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one

5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one (PubChem CID 154825908) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one.

Molecular Properties

Compound Name5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one
PubChem CID154825908
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one
SMILESNCC1c2ccccc2CN1C1CNNC(=O)C1Cl
InChIInChI=1S/C13H17ClN4O/c14-12-11(6-16-17-13(12)19)18-7-8-3-1-2-4-9(8)10(18)5-15/h1-4,10-12,16H,5-7,15H2,(H,17,19)
InChIKeyPPHZCDQEXBCEHV-UHFFFAOYSA-N
XLogP0.11
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 50.11
H-Bond Donors ≤ 53
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 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one?
The IUPAC name of 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one (CID 154825908) is 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one.
What is the SMILES notation for 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one?
The canonical SMILES for 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one is NCC1c2ccccc2CN1C1CNNC(=O)C1Cl.
What is the InChIKey of 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one?
The InChIKey is PPHZCDQEXBCEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c14-12-11(6-16-17-13(12)19)18-7-8-3-1-2-4-9(8)10(18)5-15/h1-4,10-12,16H,5-7,15H2,(H,17,19).
What are the key properties of 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one?
5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one has a molecular weight of 280.76 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-4-chlorodiazinan-3-one is sourced from PubChem (CID 154825908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).