1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one

C11H12ClN3O — CID 80579178

IUPAC1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one
SMILESCn1ccn(Cc2cc(N)ccc2Cl)c1=O
InChIInChI=1S/C11H12ClN3O/c1-14-4-5-15(11(14)16)7-8-6-9(13)2-3-10(8)12/h2-6H,7,13H2,1H3
InChIKeyPRBULFMFKNQELE-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.47
Rot. Bonds2

About 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one

1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one (PubChem CID 80579178) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one
PubChem CID80579178
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one
SMILESCn1ccn(Cc2cc(N)ccc2Cl)c1=O
InChIInChI=1S/C11H12ClN3O/c1-14-4-5-15(11(14)16)7-8-6-9(13)2-3-10(8)12/h2-6H,7,13H2,1H3
InChIKeyPRBULFMFKNQELE-UHFFFAOYSA-N
XLogP1.47
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one (CID 80579178) is 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one is Cn1ccn(Cc2cc(N)ccc2Cl)c1=O.
What is the InChIKey of 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one?
The InChIKey is PRBULFMFKNQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-14-4-5-15(11(14)16)7-8-6-9(13)2-3-10(8)12/h2-6H,7,13H2,1H3.
What are the key properties of 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one?
1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one has a molecular weight of 237.69 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one is sourced from PubChem (CID 80579178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).