1-(4-bromophenyl)-3-iminobutan-1-one

C10H10BrNO — CID 54434390

IUPAC1-(4-bromophenyl)-3-iminobutan-1-one
SMILES[H]/N=C(\C)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5,12H,6H2,1H3/b12-7+
InChIKeyWJSLRJZHCCKVST-KPKJPENVSA-N
MW240.10 g/mol
LogP3.06
Rot. Bonds3

About 1-(4-bromophenyl)-3-iminobutan-1-one

1-(4-bromophenyl)-3-iminobutan-1-one (PubChem CID 54434390) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-iminobutan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-iminobutan-1-one
PubChem CID54434390
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name1-(4-bromophenyl)-3-iminobutan-1-one
SMILES[H]/N=C(\C)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5,12H,6H2,1H3/b12-7+
InChIKeyWJSLRJZHCCKVST-KPKJPENVSA-N
XLogP3.06
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-bromophenyl)ethanone;dimethyl carbonate
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1-[4-(4-bromoanilino)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-iminobutan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-iminobutan-1-one (CID 54434390) is 1-(4-bromophenyl)-3-iminobutan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-iminobutan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-iminobutan-1-one is [H]/N=C(\C)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-iminobutan-1-one?
The InChIKey is WJSLRJZHCCKVST-KPKJPENVSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5,12H,6H2,1H3/b12-7+.
What are the key properties of 1-(4-bromophenyl)-3-iminobutan-1-one?
1-(4-bromophenyl)-3-iminobutan-1-one has a molecular weight of 240.10 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-iminobutan-1-one is sourced from PubChem (CID 54434390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).