methyl N'-(4-bromophenyl)carbamimidate

C8H9BrN2O — CID 12624027

IUPACmethyl N'-(4-bromophenyl)carbamimidate
SMILESCO/C(N)=N\c1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2O/c1-12-8(10)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11)
InChIKeyATKRJARWTYCDGO-UHFFFAOYSA-N
MW229.08 g/mol
LogP2.04
Rot. Bonds1

About methyl N'-(4-bromophenyl)carbamimidate

methyl N'-(4-bromophenyl)carbamimidate (PubChem CID 12624027) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is methyl N'-(4-bromophenyl)carbamimidate.

Molecular Properties

Compound Namemethyl N'-(4-bromophenyl)carbamimidate
PubChem CID12624027
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Namemethyl N'-(4-bromophenyl)carbamimidate
SMILESCO/C(N)=N\c1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2O/c1-12-8(10)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11)
InChIKeyATKRJARWTYCDGO-UHFFFAOYSA-N
XLogP2.04
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-bromophenyl)carbamimidate?
The IUPAC name of methyl N'-(4-bromophenyl)carbamimidate (CID 12624027) is methyl N'-(4-bromophenyl)carbamimidate.
What is the SMILES notation for methyl N'-(4-bromophenyl)carbamimidate?
The canonical SMILES for methyl N'-(4-bromophenyl)carbamimidate is CO/C(N)=N\c1ccc(Br)cc1.
What is the InChIKey of methyl N'-(4-bromophenyl)carbamimidate?
The InChIKey is ATKRJARWTYCDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-12-8(10)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11).
What are the key properties of methyl N'-(4-bromophenyl)carbamimidate?
methyl N'-(4-bromophenyl)carbamimidate has a molecular weight of 229.08 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-bromophenyl)carbamimidate is sourced from PubChem (CID 12624027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).