3-(4-bromophenyl)iminobutan-2-one

C10H10BrNO — CID 13028579

IUPAC3-(4-bromophenyl)iminobutan-2-one
SMILESCC(=O)/C(C)=N/c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO/c1-7(8(2)13)12-10-5-3-9(11)4-6-10/h3-6H,1-2H3/b12-7+
InChIKeyUNGDJMJIRPWLID-KPKJPENVSA-N
MW240.10 g/mol
LogP3.13
Rot. Bonds2

About 3-(4-bromophenyl)iminobutan-2-one

3-(4-bromophenyl)iminobutan-2-one (PubChem CID 13028579) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 3-(4-bromophenyl)iminobutan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)iminobutan-2-one
PubChem CID13028579
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name3-(4-bromophenyl)iminobutan-2-one
SMILESCC(=O)/C(C)=N/c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO/c1-7(8(2)13)12-10-5-3-9(11)4-6-10/h3-6H,1-2H3/b12-7+
InChIKeyUNGDJMJIRPWLID-KPKJPENVSA-N
XLogP3.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)iminobutan-2-one?
The IUPAC name of 3-(4-bromophenyl)iminobutan-2-one (CID 13028579) is 3-(4-bromophenyl)iminobutan-2-one.
What is the SMILES notation for 3-(4-bromophenyl)iminobutan-2-one?
The canonical SMILES for 3-(4-bromophenyl)iminobutan-2-one is CC(=O)/C(C)=N/c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)iminobutan-2-one?
The InChIKey is UNGDJMJIRPWLID-KPKJPENVSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-7(8(2)13)12-10-5-3-9(11)4-6-10/h3-6H,1-2H3/b12-7+.
What are the key properties of 3-(4-bromophenyl)iminobutan-2-one?
3-(4-bromophenyl)iminobutan-2-one has a molecular weight of 240.10 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)iminobutan-2-one is sourced from PubChem (CID 13028579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).