[(3-bromo-2-cyanophenyl)methylideneamino]urea

C9H7BrN4O — CID 168533408

IUPAC[(3-bromo-2-cyanophenyl)methylideneamino]urea
SMILESN#Cc1c(Br)cccc1C=NNC(N)=O
InChIInChI=1S/C9H7BrN4O/c10-8-3-1-2-6(7(8)4-11)5-13-14-9(12)15/h1-3,5H,(H3,12,14,15)
InChIKeyFHTXBYSQTIHAJY-UHFFFAOYSA-N
MW267.09 g/mol
LogP1.32
Rot. Bonds2

About [(3-bromo-2-cyanophenyl)methylideneamino]urea

[(3-bromo-2-cyanophenyl)methylideneamino]urea (PubChem CID 168533408) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is [(3-bromo-2-cyanophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3-bromo-2-cyanophenyl)methylideneamino]urea
PubChem CID168533408
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name[(3-bromo-2-cyanophenyl)methylideneamino]urea
SMILESN#Cc1c(Br)cccc1C=NNC(N)=O
InChIInChI=1S/C9H7BrN4O/c10-8-3-1-2-6(7(8)4-11)5-13-14-9(12)15/h1-3,5H,(H3,12,14,15)
InChIKeyFHTXBYSQTIHAJY-UHFFFAOYSA-N
XLogP1.32
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.32
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-bromo-2-cyanophenyl)methylideneamino]urea?
The IUPAC name of [(3-bromo-2-cyanophenyl)methylideneamino]urea (CID 168533408) is [(3-bromo-2-cyanophenyl)methylideneamino]urea.
What is the SMILES notation for [(3-bromo-2-cyanophenyl)methylideneamino]urea?
The canonical SMILES for [(3-bromo-2-cyanophenyl)methylideneamino]urea is N#Cc1c(Br)cccc1C=NNC(N)=O.
What is the InChIKey of [(3-bromo-2-cyanophenyl)methylideneamino]urea?
The InChIKey is FHTXBYSQTIHAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O/c10-8-3-1-2-6(7(8)4-11)5-13-14-9(12)15/h1-3,5H,(H3,12,14,15).
What are the key properties of [(3-bromo-2-cyanophenyl)methylideneamino]urea?
[(3-bromo-2-cyanophenyl)methylideneamino]urea has a molecular weight of 267.09 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-2-cyanophenyl)methylideneamino]urea is sourced from PubChem (CID 168533408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).