1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea

C11H12BrN3O — CID 108899023

IUPAC1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3O/c12-10-4-1-3-9(7-10)8-15-11(16)14-6-2-5-13/h1,3-4,7H,2,6,8H2,(H2,14,15,16)
InChIKeyZZPVMXUYSLZCCC-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.16
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea

1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea (PubChem CID 108899023) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea
PubChem CID108899023
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3O/c12-10-4-1-3-9(7-10)8-15-11(16)14-6-2-5-13/h1,3-4,7H,2,6,8H2,(H2,14,15,16)
InChIKeyZZPVMXUYSLZCCC-UHFFFAOYSA-N
XLogP2.16
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108898959
2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide
CID 55208949
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
CID 108898807
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
1-[(3-bromophenyl)methyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874750
1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108901546
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea (CID 108899023) is 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea is N#CCCNC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea?
The InChIKey is ZZPVMXUYSLZCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-10-4-1-3-9(7-10)8-15-11(16)14-6-2-5-13/h1,3-4,7H,2,6,8H2,(H2,14,15,16).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea?
1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea has a molecular weight of 282.14 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea is sourced from PubChem (CID 108899023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).