[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea

C11H12BrN3O2 — CID 71670057

IUPAC[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1ccc(/C=N\NC(N)=O)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-2-5-17-10-4-3-8(6-9(10)12)7-14-15-11(13)16/h2-4,6-7H,1,5H2,(H3,13,15,16)/b14-7-
InChIKeyFOIAVEQCKZUDFQ-AUWJEWJLSA-N
MW298.14 g/mol
LogP2.02
Rot. Bonds5

About [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea

[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea (PubChem CID 71670057) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea
PubChem CID71670057
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1ccc(/C=N\NC(N)=O)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-2-5-17-10-4-3-8(6-9(10)12)7-14-15-11(13)16/h2-4,6-7H,1,5H2,(H3,13,15,16)/b14-7-
InChIKeyFOIAVEQCKZUDFQ-AUWJEWJLSA-N
XLogP2.02
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
N-[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6041514
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 5012464
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3495978
[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 168532842
N-(2-bromophenyl)-N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4014543
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931683
5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 4177540
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 168532903

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea?
The IUPAC name of [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea (CID 71670057) is [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea is C=CCOc1ccc(/C=N\NC(N)=O)cc1Br.
What is the InChIKey of [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea?
The InChIKey is FOIAVEQCKZUDFQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-2-5-17-10-4-3-8(6-9(10)12)7-14-15-11(13)16/h2-4,6-7H,1,5H2,(H3,13,15,16)/b14-7-.
What are the key properties of [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea?
[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea has a molecular weight of 298.14 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 71670057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).