1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide

C20H22Br2N2O2 — CID 165098728

IUPAC1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide
SMILESBr.CC(C(=O)C=[N+]=[N-])c1ccccc1.CC(C(=O)CBr)c1ccccc1
InChIInChI=1S/C10H11BrO.C10H10N2O.BrH/c1-8(10(12)7-11)9-5-3-2-4-6-9;1-8(10(13)7-12-11)9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3;2-8H,1H3;1H
InChIKeyBFZVVSUNXYPGRX-UHFFFAOYSA-N
MW482.22 g/mol
LogP4.99
Rot. Bonds6

About 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide

1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide (PubChem CID 165098728) has the molecular formula C20H22Br2N2O2 and a molecular weight of 482.22 g/mol. Its IUPAC name is 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide.

Molecular Properties

Compound Name1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide
PubChem CID165098728
Molecular FormulaC20H22Br2N2O2
Molecular Weight482.22 g/mol
Exact Mass480.00
IUPAC Name1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide
SMILESBr.CC(C(=O)C=[N+]=[N-])c1ccccc1.CC(C(=O)CBr)c1ccccc1
InChIInChI=1S/C10H11BrO.C10H10N2O.BrH/c1-8(10(12)7-11)9-5-3-2-4-6-9;1-8(10(13)7-12-11)9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3;2-8H,1H3;1H
InChIKeyBFZVVSUNXYPGRX-UHFFFAOYSA-N
XLogP4.99
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.22
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-diazo-3-phenylbutan-2-one
CID 57285931
3-diazo-1-methoxy-1-phenylpropan-2-one
CID 86139518
(3S)-1-diazo-3-hydroxy-4-phenylbutan-2-one
CID 102513589
(2-oxo-3-phenylbutyl)phosphonic acid
CID 90027390
5-diazo-4-oxo-2-phenylpentanal
CID 100976622
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
2-bromo-N-(2-methyl-1-phenylpropyl)acetamide
CID 10492239
1-bromo-5-phenylhex-3-en-2-one
CID 164769432
(3R)-3-phenylbut-1-en-2-ol
CID 89028601

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide?
The IUPAC name of 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide (CID 165098728) is 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide.
What is the SMILES notation for 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide?
The canonical SMILES for 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide is Br.CC(C(=O)C=[N+]=[N-])c1ccccc1.CC(C(=O)CBr)c1ccccc1.
What is the InChIKey of 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide?
The InChIKey is BFZVVSUNXYPGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO.C10H10N2O.BrH/c1-8(10(12)7-11)9-5-3-2-4-6-9;1-8(10(13)7-12-11)9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3;2-8H,1H3;1H.
What are the key properties of 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide?
1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide has a molecular weight of 482.22 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide is sourced from PubChem (CID 165098728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).