1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea

C13H13BrN4O2 — CID 122135701

IUPAC1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Br)cc1-c1nc(C2CC2)no1
InChIInChI=1S/C13H13BrN4O2/c1-15-13(19)16-10-5-4-8(14)6-9(10)12-17-11(18-20-12)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,16,19)
InChIKeyCRCCTAIULOPMLZ-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.13
Rot. Bonds3

About 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea

1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea (PubChem CID 122135701) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
PubChem CID122135701
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Br)cc1-c1nc(C2CC2)no1
InChIInChI=1S/C13H13BrN4O2/c1-15-13(19)16-10-5-4-8(14)6-9(10)12-17-11(18-20-12)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,16,19)
InChIKeyCRCCTAIULOPMLZ-UHFFFAOYSA-N
XLogP3.13
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea?
The IUPAC name of 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea (CID 122135701) is 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea is CNC(=O)Nc1ccc(Br)cc1-c1nc(C2CC2)no1.
What is the InChIKey of 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea?
The InChIKey is CRCCTAIULOPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-15-13(19)16-10-5-4-8(14)6-9(10)12-17-11(18-20-12)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,16,19).
What are the key properties of 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea?
1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea has a molecular weight of 337.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-methylurea is sourced from PubChem (CID 122135701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).