3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide

C12H14Cl3N3O2 — CID 89230130

IUPAC3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide
SMILESCN1C(=O)NCC1C(=O)NCC1=C(Cl)CC(Cl)C=C1Cl
InChIInChI=1S/C12H14Cl3N3O2/c1-18-10(5-17-12(18)20)11(19)16-4-7-8(14)2-6(13)3-9(7)15/h2,6,10H,3-5H2,1H3,(H,16,19)(H,17,20)
InChIKeyPWNDSJDTMMIEAY-UHFFFAOYSA-N
MW338.62 g/mol
LogP1.75
Rot. Bonds3

About 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide

3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide (PubChem CID 89230130) has the molecular formula C12H14Cl3N3O2 and a molecular weight of 338.62 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide
PubChem CID89230130
Molecular FormulaC12H14Cl3N3O2
Molecular Weight338.62 g/mol
Exact Mass337.02
IUPAC Name3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide
SMILESCN1C(=O)NCC1C(=O)NCC1=C(Cl)CC(Cl)C=C1Cl
InChIInChI=1S/C12H14Cl3N3O2/c1-18-10(5-17-12(18)20)11(19)16-4-7-8(14)2-6(13)3-9(7)15/h2,6,10H,3-5H2,1H3,(H,16,19)(H,17,20)
InChIKeyPWNDSJDTMMIEAY-UHFFFAOYSA-N
XLogP1.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 71054437
CID 71054437
CID 71054449
CID 71054449
CID 71054451
CID 71054451
CID 71054478
CID 71054478
CID 89230099
CID 89230099
CID 89230131
CID 89230131
CID 89230191
CID 89230191
CID 89230198
CID 89230198
CID 89230199
CID 89230199
CID 89195456
CID 89195456
CID 89230100
CID 89230100
CID 89230129
CID 89230129

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide?
The IUPAC name of 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide (CID 89230130) is 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide?
The canonical SMILES for 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide is CN1C(=O)NCC1C(=O)NCC1=C(Cl)CC(Cl)C=C1Cl.
What is the InChIKey of 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide?
The InChIKey is PWNDSJDTMMIEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3N3O2/c1-18-10(5-17-12(18)20)11(19)16-4-7-8(14)2-6(13)3-9(7)15/h2,6,10H,3-5H2,1H3,(H,16,19)(H,17,20).
What are the key properties of 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide?
3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide has a molecular weight of 338.62 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide is sourced from PubChem (CID 89230130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).