4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione

C13H15BrN2O2 — CID 19024285

IUPAC4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione
SMILESO=C1CNc2ccccc2C(=O)N1CCCCBr
InChIInChI=1S/C13H15BrN2O2/c14-7-3-4-8-16-12(17)9-15-11-6-2-1-5-10(11)13(16)18/h1-2,5-6,15H,3-4,7-9H2
InChIKeyVODPIHRSSWBXRB-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.26
Rot. Bonds4

About 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione

4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione (PubChem CID 19024285) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione.

Molecular Properties

Compound Name4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione
PubChem CID19024285
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione
SMILESO=C1CNc2ccccc2C(=O)N1CCCCBr
InChIInChI=1S/C13H15BrN2O2/c14-7-3-4-8-16-12(17)9-15-11-6-2-1-5-10(11)13(16)18/h1-2,5-6,15H,3-4,7-9H2
InChIKeyVODPIHRSSWBXRB-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
4-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,2-dihydro-1,4-benzodiazepine-3,5-dione
CID 19813058
2-[2-(2-oxo-3,4-dihydroquinoxalin-1-yl)ethyl]isoindole-1,3-dione
CID 94763938
2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
CID 67624782
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
1-(5-bromopentyl)-3H-indol-2-one;1,3-dihydroindol-2-one
CID 67760765
2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione
CID 67622931
CID 88976080
CID 88976080
1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione
CID 175135150
8-(4-bromobutyl)-8-azaspiro[4.5]dec-2-ene-7,9-dione
CID 15068035

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione?
The IUPAC name of 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione (CID 19024285) is 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione.
What is the SMILES notation for 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione?
The canonical SMILES for 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione is O=C1CNc2ccccc2C(=O)N1CCCCBr.
What is the InChIKey of 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione?
The InChIKey is VODPIHRSSWBXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-7-3-4-8-16-12(17)9-15-11-6-2-1-5-10(11)13(16)18/h1-2,5-6,15H,3-4,7-9H2.
What are the key properties of 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione?
4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione has a molecular weight of 311.18 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione is sourced from PubChem (CID 19024285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).