[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea

C10H12BrN3O3 — CID 6907335

IUPAC[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(Br)c1OC
InChIInChI=1S/C10H12BrN3O3/c1-16-8-4-6(5-13-14-10(12)15)3-7(11)9(8)17-2/h3-5H,1-2H3,(H3,12,14,15)/b13-5+
InChIKeyBXUIUTYKBFIIQK-WLRTZDKTSA-N
MW302.13 g/mol
LogP1.47
Rot. Bonds4

About [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea

[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea (PubChem CID 6907335) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea
PubChem CID6907335
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(Br)c1OC
InChIInChI=1S/C10H12BrN3O3/c1-16-8-4-6(5-13-14-10(12)15)3-7(11)9(8)17-2/h3-5H,1-2H3,(H3,12,14,15)/b13-5+
InChIKeyBXUIUTYKBFIIQK-WLRTZDKTSA-N
XLogP1.47
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea?
The IUPAC name of [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea (CID 6907335) is [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea is COc1cc(/C=N/NC(N)=O)cc(Br)c1OC.
What is the InChIKey of [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea?
The InChIKey is BXUIUTYKBFIIQK-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-16-8-4-6(5-13-14-10(12)15)3-7(11)9(8)17-2/h3-5H,1-2H3,(H3,12,14,15)/b13-5+.
What are the key properties of [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea?
[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea has a molecular weight of 302.13 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 6907335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).