1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one

C13H13IN2O — CID 80581973

IUPAC1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one
SMILESO=c1n(Cc2ccc(I)cc2)ccn1C1CC1
InChIInChI=1S/C13H13IN2O/c14-11-3-1-10(2-4-11)9-15-7-8-16(13(15)17)12-5-6-12/h1-4,7-8,12H,5-6,9H2
InChIKeyAWWKLCMXZOIYAJ-UHFFFAOYSA-N
MW340.16 g/mol
LogP2.64
Rot. Bonds3

About 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one

1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one (PubChem CID 80581973) has the molecular formula C13H13IN2O and a molecular weight of 340.16 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one
PubChem CID80581973
Molecular FormulaC13H13IN2O
Molecular Weight340.16 g/mol
Exact Mass340.01
IUPAC Name1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one
SMILESO=c1n(Cc2ccc(I)cc2)ccn1C1CC1
InChIInChI=1S/C13H13IN2O/c14-11-3-1-10(2-4-11)9-15-7-8-16(13(15)17)12-5-6-12/h1-4,7-8,12H,5-6,9H2
InChIKeyAWWKLCMXZOIYAJ-UHFFFAOYSA-N
XLogP2.64
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one?
The IUPAC name of 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one (CID 80581973) is 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one?
The canonical SMILES for 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one is O=c1n(Cc2ccc(I)cc2)ccn1C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one?
The InChIKey is AWWKLCMXZOIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O/c14-11-3-1-10(2-4-11)9-15-7-8-16(13(15)17)12-5-6-12/h1-4,7-8,12H,5-6,9H2.
What are the key properties of 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one?
1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one has a molecular weight of 340.16 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one is sourced from PubChem (CID 80581973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).