1-[(2-bromophenyl)methyl]-3-cyclobutylurea

C12H15BrN2O — CID 115618018

IUPAC1-[(2-bromophenyl)methyl]-3-cyclobutylurea
SMILESO=C(NCc1ccccc1Br)NC1CCC1
InChIInChI=1S/C12H15BrN2O/c13-11-7-2-1-4-9(11)8-14-12(16)15-10-5-3-6-10/h1-2,4,7,10H,3,5-6,8H2,(H2,14,15,16)
InChIKeyCKCMGMVHHYREBL-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.80
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-3-cyclobutylurea

1-[(2-bromophenyl)methyl]-3-cyclobutylurea (PubChem CID 115618018) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-cyclobutylurea
PubChem CID115618018
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name1-[(2-bromophenyl)methyl]-3-cyclobutylurea
SMILESO=C(NCc1ccccc1Br)NC1CCC1
InChIInChI=1S/C12H15BrN2O/c13-11-7-2-1-4-9(11)8-14-12(16)15-10-5-3-6-10/h1-2,4,7,10H,3,5-6,8H2,(H2,14,15,16)
InChIKeyCKCMGMVHHYREBL-UHFFFAOYSA-N
XLogP2.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(2-bromophenyl)-3-cyclododecylurea
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N-[(2-bromophenyl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclobutylurea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclobutylurea (CID 115618018) is 1-[(2-bromophenyl)methyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-cyclobutylurea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-cyclobutylurea is O=C(NCc1ccccc1Br)NC1CCC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-cyclobutylurea?
The InChIKey is CKCMGMVHHYREBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c13-11-7-2-1-4-9(11)8-14-12(16)15-10-5-3-6-10/h1-2,4,7,10H,3,5-6,8H2,(H2,14,15,16).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-cyclobutylurea?
1-[(2-bromophenyl)methyl]-3-cyclobutylurea has a molecular weight of 283.17 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-cyclobutylurea is sourced from PubChem (CID 115618018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).