1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one

C16H17BrN2O2 — CID 80579906

IUPAC1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one
SMILESO=C(CCCn1ccn(C2CC2)c1=O)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c17-13-5-3-12(4-6-13)15(20)2-1-9-18-10-11-19(16(18)21)14-7-8-14/h3-6,10-11,14H,1-2,7-9H2
InChIKeyHNAHETNNXFJSKS-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one

1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one (PubChem CID 80579906) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one
PubChem CID80579906
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one
SMILESO=C(CCCn1ccn(C2CC2)c1=O)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c17-13-5-3-12(4-6-13)15(20)2-1-9-18-10-11-19(16(18)21)14-7-8-14/h3-6,10-11,14H,1-2,7-9H2
InChIKeyHNAHETNNXFJSKS-UHFFFAOYSA-N
XLogP3.41
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one?
The IUPAC name of 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one (CID 80579906) is 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one is O=C(CCCn1ccn(C2CC2)c1=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one?
The InChIKey is HNAHETNNXFJSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-13-5-3-12(4-6-13)15(20)2-1-9-18-10-11-19(16(18)21)14-7-8-14/h3-6,10-11,14H,1-2,7-9H2.
What are the key properties of 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one?
1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one has a molecular weight of 349.23 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-4-oxobutyl]-3-cyclopropylimidazol-2-one is sourced from PubChem (CID 80579906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).