[(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea

C9H10ClN3O3 — CID 168533688

IUPAC[(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1c(O)ccc(C=NNC(N)=O)c1Cl
InChIInChI=1S/C9H10ClN3O3/c1-16-8-6(14)3-2-5(7(8)10)4-12-13-9(11)15/h2-4,14H,1H3,(H3,11,13,15)
InChIKeyGDYIISKIVROFHK-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.06
Rot. Bonds3

About [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea

[(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea (PubChem CID 168533688) has the molecular formula C9H10ClN3O3 and a molecular weight of 243.65 g/mol. Its IUPAC name is [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea
PubChem CID168533688
Molecular FormulaC9H10ClN3O3
Molecular Weight243.65 g/mol
Exact Mass243.04
IUPAC Name[(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1c(O)ccc(C=NNC(N)=O)c1Cl
InChIInChI=1S/C9H10ClN3O3/c1-16-8-6(14)3-2-5(7(8)10)4-12-13-9(11)15/h2-4,14H,1H3,(H3,11,13,15)
InChIKeyGDYIISKIVROFHK-UHFFFAOYSA-N
XLogP1.06
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The IUPAC name of [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea (CID 168533688) is [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea is COc1c(O)ccc(C=NNC(N)=O)c1Cl.
What is the InChIKey of [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The InChIKey is GDYIISKIVROFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3/c1-16-8-6(14)3-2-5(7(8)10)4-12-13-9(11)15/h2-4,14H,1H3,(H3,11,13,15).
What are the key properties of [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
[(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea has a molecular weight of 243.65 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-4-hydroxy-3-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168533688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).