3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea

C10H10BrN3O — CID 82708797

IUPAC3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C10H10BrN3O/c1-14(2)10(15)13-9-4-3-8(11)5-7(9)6-12/h3-5H,1-2H3,(H,13,15)
InChIKeyJSTVUNMLIAIKDG-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.41
Rot. Bonds1

About 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea

3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea (PubChem CID 82708797) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
PubChem CID82708797
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C10H10BrN3O/c1-14(2)10(15)13-9-4-3-8(11)5-7(9)6-12/h3-5H,1-2H3,(H,13,15)
InChIKeyJSTVUNMLIAIKDG-UHFFFAOYSA-N
XLogP2.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-cyanophenyl)urea
CID 82708837
(E)-N-(4-bromo-2-cyanophenyl)but-2-enamide
CID 82708502
N-(4-bromo-2-cyanophenyl)-2-cyanopropanamide
CID 82708389
2-amino-N-(4-bromo-2-cyanophenyl)-2-methylpropanamide
CID 82707939
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
N-(4-bromo-2-cyanophenyl)-2-methoxy-2-methylpropanamide
CID 103020238
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 82704502
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291
N-(4-bromo-2-cyanophenyl)-2-methylcyclopropane-1-carboxamide
CID 81498745
N-(4-bromo-2-cyanophenyl)-3-(methylamino)propanamide
CID 82707862
(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
CID 82702737

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea?
The IUPAC name of 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea (CID 82708797) is 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea?
The canonical SMILES for 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea?
The InChIKey is JSTVUNMLIAIKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-14(2)10(15)13-9-4-3-8(11)5-7(9)6-12/h3-5H,1-2H3,(H,13,15).
What are the key properties of 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea?
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea has a molecular weight of 268.11 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea is sourced from PubChem (CID 82708797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).