1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea

C16H12BrN3O2 — CID 11451189

IUPAC1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea
SMILESN#Cc1ccccc1NC(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O2/c17-13-7-5-11(6-8-13)15(21)10-19-16(22)20-14-4-2-1-3-12(14)9-18/h1-8H,10H2,(H2,19,20,22)
InChIKeyMAJMJPXLYPCLRZ-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea

1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea (PubChem CID 11451189) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea
PubChem CID11451189
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea
SMILESN#Cc1ccccc1NC(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O2/c17-13-7-5-11(6-8-13)15(21)10-19-16(22)20-14-4-2-1-3-12(14)9-18/h1-8H,10H2,(H2,19,20,22)
InChIKeyMAJMJPXLYPCLRZ-UHFFFAOYSA-N
XLogP3.33
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]benzonitrile
CID 82120041
1-[(4-chlorophenyl)methyl]-3-(2-cyanophenyl)urea
CID 108899194
(2-cyanophenyl)urea
CID 13155570
1-(2-cyanophenyl)-3-(2-iodophenyl)urea
CID 108868891
2-(N-acetyl-4-bromoanilino)-N-(2-cyanophenyl)acetamide
CID 113173018
2-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)acetamide
CID 2657318
3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
CID 55482813
2-N-(4-bromophenyl)-1-N-(2-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 109143302
2-[(2-cyanophenyl)carbamoylamino]benzoic acid
CID 61189461
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-3-phenylprop-2-ynamide
CID 6465612

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea (CID 11451189) is 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea is N#Cc1ccccc1NC(=O)NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea?
The InChIKey is MAJMJPXLYPCLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c17-13-7-5-11(6-8-13)15(21)10-19-16(22)20-14-4-2-1-3-12(14)9-18/h1-8H,10H2,(H2,19,20,22).
What are the key properties of 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea?
1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea has a molecular weight of 358.20 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-cyanophenyl)urea is sourced from PubChem (CID 11451189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).