4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione

C21H22Br2N4O2 — CID 101452714

IUPAC4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione
SMILESCCCN1C(=O)c2cc(Br)c(/N=N/c3ccc(N(CC)CC)cc3)c(Br)c2C1=O
InChIInChI=1S/C21H22Br2N4O2/c1-4-11-27-20(28)15-12-16(22)19(18(23)17(15)21(27)29)25-24-13-7-9-14(10-8-13)26(5-2)6-3/h7-10,12H,4-6,11H2,1-3H3/b25-24+
InChIKeyOVIPINZKKKIGPW-OCOZRVBESA-N
MW522.24 g/mol
LogP6.48
Rot. Bonds7

About 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione

4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione (PubChem CID 101452714) has the molecular formula C21H22Br2N4O2 and a molecular weight of 522.24 g/mol. Its IUPAC name is 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione.

Molecular Properties

Compound Name4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione
PubChem CID101452714
Molecular FormulaC21H22Br2N4O2
Molecular Weight522.24 g/mol
Exact Mass520.01
IUPAC Name4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione
SMILESCCCN1C(=O)c2cc(Br)c(/N=N/c3ccc(N(CC)CC)cc3)c(Br)c2C1=O
InChIInChI=1S/C21H22Br2N4O2/c1-4-11-27-20(28)15-12-16(22)19(18(23)17(15)21(27)29)25-24-13-7-9-14(10-8-13)26(5-2)6-3/h7-10,12H,4-6,11H2,1-3H3/b25-24+
InChIKeyOVIPINZKKKIGPW-OCOZRVBESA-N
XLogP6.48
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.24
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione?
The IUPAC name of 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione (CID 101452714) is 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione.
What is the SMILES notation for 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione?
The canonical SMILES for 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione is CCCN1C(=O)c2cc(Br)c(/N=N/c3ccc(N(CC)CC)cc3)c(Br)c2C1=O.
What is the InChIKey of 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione?
The InChIKey is OVIPINZKKKIGPW-OCOZRVBESA-N. The full InChI is InChI=1S/C21H22Br2N4O2/c1-4-11-27-20(28)15-12-16(22)19(18(23)17(15)21(27)29)25-24-13-7-9-14(10-8-13)26(5-2)6-3/h7-10,12H,4-6,11H2,1-3H3/b25-24+.
What are the key properties of 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione?
4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione has a molecular weight of 522.24 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione is sourced from PubChem (CID 101452714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).