6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole

C30H26Br2N4O4 — CID 160511075

IUPAC6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole
SMILESCCn1c2ccc(Br)cc2c2c(C)c([N+](=O)[O-])cc(C)c21.Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C16H15BrN2O2.C14H11BrN2O2/c1-4-18-13-6-5-11(17)8-12(13)15-10(3)14(19(20)21)7-9(2)16(15)18;1-7-5-12(17(18)19)8(2)13-10-6-9(15)3-4-11(10)16-14(7)13/h5-8H,4H2,1-3H3;3-6,16H,1-2H3
InChIKeyQTAYTXFXABEQPG-UHFFFAOYSA-N
MW666.37 g/mol
LogP9.71
Rot. Bonds3

About 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole

6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole (PubChem CID 160511075) has the molecular formula C30H26Br2N4O4 and a molecular weight of 666.37 g/mol. Its IUPAC name is 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole.

Molecular Properties

Compound Name6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole
PubChem CID160511075
Molecular FormulaC30H26Br2N4O4
Molecular Weight666.37 g/mol
Exact Mass664.03
IUPAC Name6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole
SMILESCCn1c2ccc(Br)cc2c2c(C)c([N+](=O)[O-])cc(C)c21.Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C16H15BrN2O2.C14H11BrN2O2/c1-4-18-13-6-5-11(17)8-12(13)15-10(3)14(19(20)21)7-9(2)16(15)18;1-7-5-12(17(18)19)8(2)13-10-6-9(15)3-4-11(10)16-14(7)13/h5-8H,4H2,1-3H3;3-6,16H,1-2H3
InChIKeyQTAYTXFXABEQPG-UHFFFAOYSA-N
XLogP9.71
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.37
LogP ≤ 59.71
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole?
The IUPAC name of 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole (CID 160511075) is 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole.
What is the SMILES notation for 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole?
The canonical SMILES for 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole is CCn1c2ccc(Br)cc2c2c(C)c([N+](=O)[O-])cc(C)c21.Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(Br)cc12.
What is the InChIKey of 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole?
The InChIKey is QTAYTXFXABEQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2.C14H11BrN2O2/c1-4-18-13-6-5-11(17)8-12(13)15-10(3)14(19(20)21)7-9(2)16(15)18;1-7-5-12(17(18)19)8(2)13-10-6-9(15)3-4-11(10)16-14(7)13/h5-8H,4H2,1-3H3;3-6,16H,1-2H3.
What are the key properties of 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole?
6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole has a molecular weight of 666.37 g/mol, XLogP of 9.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole is sourced from PubChem (CID 160511075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).