2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine

C13H8Br2N2O2S — CID 12678674

IUPAC2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine
SMILESCc1cccc2c1Nc1c(c(Br)cc(Br)c1[N+](=O)[O-])S2
InChIInChI=1S/C13H8Br2N2O2S/c1-6-3-2-4-9-10(6)16-11-12(17(18)19)7(14)5-8(15)13(11)20-9/h2-5,16H,1H3
InChIKeySOHFIABKBKFVGI-UHFFFAOYSA-N
MW416.09 g/mol
LogP5.64
Rot. Bonds1

About 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine

2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine (PubChem CID 12678674) has the molecular formula C13H8Br2N2O2S and a molecular weight of 416.09 g/mol. Its IUPAC name is 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine.

Molecular Properties

Compound Name2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine
PubChem CID12678674
Molecular FormulaC13H8Br2N2O2S
Molecular Weight416.09 g/mol
Exact Mass413.87
IUPAC Name2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine
SMILESCc1cccc2c1Nc1c(c(Br)cc(Br)c1[N+](=O)[O-])S2
InChIInChI=1S/C13H8Br2N2O2S/c1-6-3-2-4-9-10(6)16-11-12(17(18)19)7(14)5-8(15)13(11)20-9/h2-5,16H,1H3
InChIKeySOHFIABKBKFVGI-UHFFFAOYSA-N
XLogP5.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.09
LogP ≤ 55.64
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

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CID 12514856
3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine
CID 44623380
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
2-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130955396
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
3-bromo-6-methyl-2-nitroaniline
CID 84726344
N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
CID 7929827
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CID 125455396

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine?
The IUPAC name of 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine (CID 12678674) is 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine.
What is the SMILES notation for 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine?
The canonical SMILES for 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine is Cc1cccc2c1Nc1c(c(Br)cc(Br)c1[N+](=O)[O-])S2.
What is the InChIKey of 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine?
The InChIKey is SOHFIABKBKFVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O2S/c1-6-3-2-4-9-10(6)16-11-12(17(18)19)7(14)5-8(15)13(11)20-9/h2-5,16H,1H3.
What are the key properties of 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine?
2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine has a molecular weight of 416.09 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine is sourced from PubChem (CID 12678674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).