3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one

C19H15BrN2O4 — CID 66833910

IUPAC3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(=O)c1c([nH]c3cc(Br)ccc13)C2(C)C
InChIInChI=1S/C19H15BrN2O4/c1-19(2)12-8-15(26-3)14(22(24)25)7-11(12)17(23)16-10-5-4-9(20)6-13(10)21-18(16)19/h4-8,21H,1-3H3
InChIKeyRIQRMPPSIVZVMV-UHFFFAOYSA-N
MW415.24 g/mol
LogP4.72
Rot. Bonds2

About 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one

3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one (PubChem CID 66833910) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one
PubChem CID66833910
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(=O)c1c([nH]c3cc(Br)ccc13)C2(C)C
InChIInChI=1S/C19H15BrN2O4/c1-19(2)12-8-15(26-3)14(22(24)25)7-11(12)17(23)16-10-5-4-9(20)6-13(10)21-18(16)19/h4-8,21H,1-3H3
InChIKeyRIQRMPPSIVZVMV-UHFFFAOYSA-N
XLogP4.72
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
CID 149207171
9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one
CID 66835151
3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one
CID 171474706
8-methoxy-3,6,6-trimethyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-5H-benzo[b]carbazol-11-one
CID 167193452
3-bromo-9-methoxy-5H-indeno[1,2-c]quinoline-6,11-dione
CID 141418126
9-[2-(diethylamino)ethylsulfonyl]-8-methoxy-6,6-dimethyl-3-(methylamino)-5H-benzo[b]carbazol-11-one
CID 134375944
9-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3,8-dicarbonitrile
CID 135211199
3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one
CID 66834634
3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one
CID 118670084
3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 135202953
tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 66835182
8-(2-methoxyethoxy)-6,6-dimethyl-3-(methyliminomethyl)-9-propan-2-yloxy-5H-benzo[b]carbazol-11-one
CID 167192958

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one (CID 66833910) is 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one is COc1cc2c(cc1[N+](=O)[O-])C(=O)c1c([nH]c3cc(Br)ccc13)C2(C)C.
What is the InChIKey of 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one?
The InChIKey is RIQRMPPSIVZVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c1-19(2)12-8-15(26-3)14(22(24)25)7-11(12)17(23)16-10-5-4-9(20)6-13(10)21-18(16)19/h4-8,21H,1-3H3.
What are the key properties of 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one?
3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one has a molecular weight of 415.24 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-methoxy-6,6-dimethyl-9-nitro-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66833910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).