1-[(2-bromophenyl)methyl]-3-prop-2-enylurea

C11H13BrN2O — CID 108897925

IUPAC1-[(2-bromophenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccccc1Br
InChIInChI=1S/C11H13BrN2O/c1-2-7-13-11(15)14-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14,15)
InChIKeyRXVSXHXCMQPWTL-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.43
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea

1-[(2-bromophenyl)methyl]-3-prop-2-enylurea (PubChem CID 108897925) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-prop-2-enylurea
PubChem CID108897925
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name1-[(2-bromophenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccccc1Br
InChIInChI=1S/C11H13BrN2O/c1-2-7-13-11(15)14-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14,15)
InChIKeyRXVSXHXCMQPWTL-UHFFFAOYSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoanilino)-3-prop-2-enylurea
CID 19762168
N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 75357741
2-[(2-bromophenyl)methyl-methylamino]-N-(prop-2-enylcarbamoyl)acetamide
CID 17405753
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 46493823
N-[(2-bromophenyl)methylcarbamoyl]-2-chloroacetamide
CID 61414332
1-[(2-bromophenyl)methyl]-3-(cyclopentylmethyl)urea
CID 108902673
N-[(2-bromophenyl)methyl]-2-hydroxyacetamide
CID 115139901
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea (CID 108897925) is 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea is C=CCNC(=O)NCc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea?
The InChIKey is RXVSXHXCMQPWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-2-7-13-11(15)14-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14,15).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-prop-2-enylurea?
1-[(2-bromophenyl)methyl]-3-prop-2-enylurea has a molecular weight of 269.14 g/mol, XLogP of 2.43, 4 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-prop-2-enylurea is sourced from PubChem (CID 108897925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).