1-(3-bromophenyl)-3-(3-oxobutyl)urea

C11H13BrN2O2 — CID 108895170

IUPAC1-(3-bromophenyl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-8(15)5-6-13-11(16)14-10-4-2-3-9(12)7-10/h2-4,7H,5-6H2,1H3,(H2,13,14,16)
InChIKeyNCWGRXIJNLVLLI-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.55
Rot. Bonds4

About 1-(3-bromophenyl)-3-(3-oxobutyl)urea

1-(3-bromophenyl)-3-(3-oxobutyl)urea (PubChem CID 108895170) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3-oxobutyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3-oxobutyl)urea
PubChem CID108895170
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name1-(3-bromophenyl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-8(15)5-6-13-11(16)14-10-4-2-3-9(12)7-10/h2-4,7H,5-6H2,1H3,(H2,13,14,16)
InChIKeyNCWGRXIJNLVLLI-UHFFFAOYSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxyphenyl)-3-(3-oxobutyl)urea
CID 108894947
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
2-[(3-bromophenyl)carbamoylamino]-N-methylacetamide
CID 47031802
methyl 2-[(3-bromophenyl)carbamoylamino]acetate
CID 108870222
N-[3-[(3-bromophenyl)carbamoylamino]propyl]formamide
CID 108870174
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
3-[(3-acetylphenyl)carbamoylamino]-N-propylpropanamide
CID 61066520
1-(3-bromophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870224
3-[(3-acetylphenyl)carbamoylamino]-N-propan-2-ylpropanamide
CID 115581776

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3-oxobutyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(3-oxobutyl)urea (CID 108895170) is 1-(3-bromophenyl)-3-(3-oxobutyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3-oxobutyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(3-oxobutyl)urea is CC(=O)CCNC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(3-oxobutyl)urea?
The InChIKey is NCWGRXIJNLVLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-8(15)5-6-13-11(16)14-10-4-2-3-9(12)7-10/h2-4,7H,5-6H2,1H3,(H2,13,14,16).
What are the key properties of 1-(3-bromophenyl)-3-(3-oxobutyl)urea?
1-(3-bromophenyl)-3-(3-oxobutyl)urea has a molecular weight of 285.14 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(3-oxobutyl)urea is sourced from PubChem (CID 108895170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).