[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea

C10H12BrN3O3 — CID 135851177

IUPAC[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(N)=O)cc(Br)c1O
InChIInChI=1S/C10H12BrN3O3/c1-2-17-8-4-6(3-7(11)9(8)15)5-13-14-10(12)16/h3-5,15H,2H2,1H3,(H3,12,14,16)/b13-5+
InChIKeyXYYQKUKFIICKRW-WLRTZDKTSA-N
MW302.13 g/mol
LogP1.56
Rot. Bonds4

About [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea

[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea (PubChem CID 135851177) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
PubChem CID135851177
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(N)=O)cc(Br)c1O
InChIInChI=1S/C10H12BrN3O3/c1-2-17-8-4-6(3-7(11)9(8)15)5-13-14-10(12)16/h3-5,15H,2H2,1H3,(H3,12,14,16)/b13-5+
InChIKeyXYYQKUKFIICKRW-WLRTZDKTSA-N
XLogP1.56
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide
CID 135554209
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
5-bromo-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3288788
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136807813
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 137035489
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 3324384
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea (CID 135851177) is [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea is CCOc1cc(/C=N/NC(N)=O)cc(Br)c1O.
What is the InChIKey of [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is XYYQKUKFIICKRW-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-2-17-8-4-6(3-7(11)9(8)15)5-13-14-10(12)16/h3-5,15H,2H2,1H3,(H3,12,14,16)/b13-5+.
What are the key properties of [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 302.13 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135851177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).