1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea

C8H7Cl2N3O3 — CID 135438167

IUPAC1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
SMILESO=C(NO)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C8H7Cl2N3O3/c9-5-1-4(7(14)6(10)2-5)3-11-12-8(15)13-16/h1-3,14,16H,(H2,12,13,15)/b11-3+
InChIKeyMKSXBJJBRMGIJI-QDEBKDIKSA-N
MW264.07 g/mol
LogP1.72
Rot. Bonds2

About 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea (PubChem CID 135438167) has the molecular formula C8H7Cl2N3O3 and a molecular weight of 264.07 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
PubChem CID135438167
Molecular FormulaC8H7Cl2N3O3
Molecular Weight264.07 g/mol
Exact Mass262.99
IUPAC Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
SMILESO=C(NO)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C8H7Cl2N3O3/c9-5-1-4(7(14)6(10)2-5)3-11-12-8(15)13-16/h1-3,14,16H,(H2,12,13,15)/b11-3+
InChIKeyMKSXBJJBRMGIJI-QDEBKDIKSA-N
XLogP1.72
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea?
The IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea (CID 135438167) is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea is O=C(NO)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea?
The InChIKey is MKSXBJJBRMGIJI-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H7Cl2N3O3/c9-5-1-4(7(14)6(10)2-5)3-11-12-8(15)13-16/h1-3,14,16H,(H2,12,13,15)/b11-3+.
What are the key properties of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea?
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea has a molecular weight of 264.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea is sourced from PubChem (CID 135438167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).