2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole

C20H21Br2N3O4 — CID 12982433

IUPAC2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole
SMILESCCCCC(CC)Cn1c2cc(Br)c([N+](=O)[O-])cc2c2cc([N+](=O)[O-])c(Br)cc21
InChIInChI=1S/C20H21Br2N3O4/c1-3-5-6-12(4-2)11-23-17-9-15(21)19(24(26)27)7-13(17)14-8-20(25(28)29)16(22)10-18(14)23/h7-10,12H,3-6,11H2,1-2H3
InChIKeyMODUVLWSCZPWBB-UHFFFAOYSA-N
MW527.21 g/mol
LogP7.35
Rot. Bonds8

About 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole

2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole (PubChem CID 12982433) has the molecular formula C20H21Br2N3O4 and a molecular weight of 527.21 g/mol. Its IUPAC name is 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole.

Molecular Properties

Compound Name2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole
PubChem CID12982433
Molecular FormulaC20H21Br2N3O4
Molecular Weight527.21 g/mol
Exact Mass524.99
IUPAC Name2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole
SMILESCCCCC(CC)Cn1c2cc(Br)c([N+](=O)[O-])cc2c2cc([N+](=O)[O-])c(Br)cc21
InChIInChI=1S/C20H21Br2N3O4/c1-3-5-6-12(4-2)11-23-17-9-15(21)19(24(26)27)7-13(17)14-8-20(25(28)29)16(22)10-18(14)23/h7-10,12H,3-6,11H2,1-2H3
InChIKeyMODUVLWSCZPWBB-UHFFFAOYSA-N
XLogP7.35
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.21
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,7-dibromo-9-(2-butylheptyl)-3,6-diiodocarbazole
CID 141263543
5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
CID 107816498
13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
CID 91150886
[2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone
CID 12982435
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
2-[6-(2-aminoethyl)-9-(2-ethylhexyl)carbazol-3-yl]ethanamine
CID 170887976
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
CID 171206231
3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23768420
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
9-(2-ethylhexyl)-3-(2-methylbutan-2-yl)-6-(2-methylpentan-2-yl)carbazole
CID 134388506

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole?
The IUPAC name of 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole (CID 12982433) is 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole.
What is the SMILES notation for 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole?
The canonical SMILES for 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole is CCCCC(CC)Cn1c2cc(Br)c([N+](=O)[O-])cc2c2cc([N+](=O)[O-])c(Br)cc21.
What is the InChIKey of 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole?
The InChIKey is MODUVLWSCZPWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O4/c1-3-5-6-12(4-2)11-23-17-9-15(21)19(24(26)27)7-13(17)14-8-20(25(28)29)16(22)10-18(14)23/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole?
2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole has a molecular weight of 527.21 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole is sourced from PubChem (CID 12982433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).