5,6-dibromo-2-butylisoindole-1,3-dione

C12H11Br2NO2 — CID 167440985

IUPAC5,6-dibromo-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2cc(Br)c(Br)cc2C1=O
InChIInChI=1S/C12H11Br2NO2/c1-2-3-4-15-11(16)7-5-9(13)10(14)6-8(7)12(15)17/h5-6H,2-4H2,1H3
InChIKeyCLNWKUDPNSBFMC-UHFFFAOYSA-N
MW361.03 g/mol
LogP3.61
Rot. Bonds3

About 5,6-dibromo-2-butylisoindole-1,3-dione

5,6-dibromo-2-butylisoindole-1,3-dione (PubChem CID 167440985) has the molecular formula C12H11Br2NO2 and a molecular weight of 361.03 g/mol. Its IUPAC name is 5,6-dibromo-2-butylisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dibromo-2-butylisoindole-1,3-dione
PubChem CID167440985
Molecular FormulaC12H11Br2NO2
Molecular Weight361.03 g/mol
Exact Mass358.92
IUPAC Name5,6-dibromo-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2cc(Br)c(Br)cc2C1=O
InChIInChI=1S/C12H11Br2NO2/c1-2-3-4-15-11(16)7-5-9(13)10(14)6-8(7)12(15)17/h5-6H,2-4H2,1H3
InChIKeyCLNWKUDPNSBFMC-UHFFFAOYSA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 71623604
11,22-dibromo-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 56642040
6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione
CID 134941631
2-butyl-5-(methylamino)isoindole-1,3-dione
CID 117006264
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
2,9-dibromo-6,13-bis[6-[dihexyl(methyl)silyl]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 132992434
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 44549418
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130
(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione
CID 57338347

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2-butylisoindole-1,3-dione?
The IUPAC name of 5,6-dibromo-2-butylisoindole-1,3-dione (CID 167440985) is 5,6-dibromo-2-butylisoindole-1,3-dione.
What is the SMILES notation for 5,6-dibromo-2-butylisoindole-1,3-dione?
The canonical SMILES for 5,6-dibromo-2-butylisoindole-1,3-dione is CCCCN1C(=O)c2cc(Br)c(Br)cc2C1=O.
What is the InChIKey of 5,6-dibromo-2-butylisoindole-1,3-dione?
The InChIKey is CLNWKUDPNSBFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2/c1-2-3-4-15-11(16)7-5-9(13)10(14)6-8(7)12(15)17/h5-6H,2-4H2,1H3.
What are the key properties of 5,6-dibromo-2-butylisoindole-1,3-dione?
5,6-dibromo-2-butylisoindole-1,3-dione has a molecular weight of 361.03 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2-butylisoindole-1,3-dione is sourced from PubChem (CID 167440985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).