[(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea

C10H11ClFN3O2 — CID 168532982

IUPAC[(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea
SMILESCOc1c(F)cc(C=NNC(N)=O)c(C)c1Cl
InChIInChI=1S/C10H11ClFN3O2/c1-5-6(4-14-15-10(13)16)3-7(12)9(17-2)8(5)11/h3-4H,1-2H3,(H3,13,15,16)
InChIKeyJKQKOFYBJKHOIL-UHFFFAOYSA-N
MW259.67 g/mol
LogP1.80
Rot. Bonds3

About [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea

[(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea (PubChem CID 168532982) has the molecular formula C10H11ClFN3O2 and a molecular weight of 259.67 g/mol. Its IUPAC name is [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea
PubChem CID168532982
Molecular FormulaC10H11ClFN3O2
Molecular Weight259.67 g/mol
Exact Mass259.05
IUPAC Name[(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea
SMILESCOc1c(F)cc(C=NNC(N)=O)c(C)c1Cl
InChIInChI=1S/C10H11ClFN3O2/c1-5-6(4-14-15-10(13)16)3-7(12)9(17-2)8(5)11/h3-4H,1-2H3,(H3,13,15,16)
InChIKeyJKQKOFYBJKHOIL-UHFFFAOYSA-N
XLogP1.80
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea?
The IUPAC name of [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea (CID 168532982) is [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea.
What is the SMILES notation for [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea?
The canonical SMILES for [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea is COc1c(F)cc(C=NNC(N)=O)c(C)c1Cl.
What is the InChIKey of [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea?
The InChIKey is JKQKOFYBJKHOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3O2/c1-5-6(4-14-15-10(13)16)3-7(12)9(17-2)8(5)11/h3-4H,1-2H3,(H3,13,15,16).
What are the key properties of [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea?
[(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea has a molecular weight of 259.67 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-5-fluoro-4-methoxy-2-methylphenyl)methylideneamino]urea is sourced from PubChem (CID 168532982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).