4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione

C13H13N3O3 — CID 117401371

IUPAC4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2ccc(CN=C=O)cc2)CC1=O
InChIInChI=1S/C13H13N3O3/c1-15-12(18)7-16(8-13(15)19)11-4-2-10(3-5-11)6-14-9-17/h2-5H,6-8H2,1H3
InChIKeyCRDNVFAEFXIJJV-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.33
Rot. Bonds3

About 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione

4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione (PubChem CID 117401371) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione
PubChem CID117401371
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2ccc(CN=C=O)cc2)CC1=O
InChIInChI=1S/C13H13N3O3/c1-15-12(18)7-16(8-13(15)19)11-4-2-10(3-5-11)6-14-9-17/h2-5H,6-8H2,1H3
InChIKeyCRDNVFAEFXIJJV-UHFFFAOYSA-N
XLogP0.33
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 84697496
4-[4-[(1-aminocyclopropyl)methyl]phenyl]-1-methylpiperazine-2,6-dione
CID 117436103
4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
CID 117410361
4-[4-[1-(aminomethyl)cyclobutyl]phenyl]-1-methylpiperazine-2,6-dione
CID 117463814
4-[4-[(dimethylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 171624506
1-methyl-4-(4-piperidin-4-ylphenyl)piperazine-2,6-dione
CID 117463885
6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117332427
4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117375787
5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117307973
4-[4-(2-hydroxyethyl)phenyl]-1-methylpiperazin-2-one
CID 117340746
7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 117290752
4-[4-(5-amino-1,2-oxazol-4-yl)phenyl]-1-methylpiperazine-2,6-dione
CID 117461676

Frequently Asked Questions

What is the IUPAC name of 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione (CID 117401371) is 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione is CN1C(=O)CN(c2ccc(CN=C=O)cc2)CC1=O.
What is the InChIKey of 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione?
The InChIKey is CRDNVFAEFXIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-15-12(18)7-16(8-13(15)19)11-4-2-10(3-5-11)6-14-9-17/h2-5H,6-8H2,1H3.
What are the key properties of 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione?
4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione has a molecular weight of 259.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(isocyanatomethyl)phenyl]-1-methylpiperazine-2,6-dione is sourced from PubChem (CID 117401371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).