2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione

C16H18BrN3O2 — CID 139253567

IUPAC2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione
SMILES[N-]=[N+]=NCCCC1(Cc2ccc(Br)cc2)C(=O)CCCC1=O
InChIInChI=1S/C16H18BrN3O2/c17-13-7-5-12(6-8-13)11-16(9-2-10-19-20-18)14(21)3-1-4-15(16)22/h5-8H,1-4,9-11H2
InChIKeyKJCWSUSTEGORES-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.39
Rot. Bonds6

About 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione

2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione (PubChem CID 139253567) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione
PubChem CID139253567
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione
SMILES[N-]=[N+]=NCCCC1(Cc2ccc(Br)cc2)C(=O)CCCC1=O
InChIInChI=1S/C16H18BrN3O2/c17-13-7-5-12(6-8-13)11-16(9-2-10-19-20-18)14(21)3-1-4-15(16)22/h5-8H,1-4,9-11H2
InChIKeyKJCWSUSTEGORES-UHFFFAOYSA-N
XLogP4.39
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-azidobutyl)-4-bromobenzene
CID 151024491
1-[(4-bromophenyl)methyl]cyclopentan-1-amine
CID 60798345
N-(3-azidopropyl)-6-bromonaphthalene-2-carboxamide
CID 115354417
1-[(4-bromophenyl)methyl]cyclooctan-1-amine
CID 80603993
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
CID 66190101
1-(2-azidoethylsulfinyl)-4-bromobenzene
CID 61396934
N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-1-(4-bromophenyl)methanesulfonamide
CID 162435297
(2R)-2-(azidomethyl)-2-phenylcyclopentan-1-one
CID 102230871
benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 121277772
N-(3-azidopropyl)-4-bromo-2-fluorobenzamide
CID 61344699
N-(3-azidopropyl)-4-bromo-2-chlorobenzamide
CID 61344725

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione (CID 139253567) is 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione is [N-]=[N+]=NCCCC1(Cc2ccc(Br)cc2)C(=O)CCCC1=O.
What is the InChIKey of 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione?
The InChIKey is KJCWSUSTEGORES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c17-13-7-5-12(6-8-13)11-16(9-2-10-19-20-18)14(21)3-1-4-15(16)22/h5-8H,1-4,9-11H2.
What are the key properties of 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione?
2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione has a molecular weight of 364.24 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 139253567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).