3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine

C13H8BrClN2O2S — CID 12514856

IUPAC3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine
SMILESCc1cc(Br)cc2c1Nc1c(cc(Cl)cc1[N+](=O)[O-])S2
InChIInChI=1S/C13H8BrClN2O2S/c1-6-2-7(14)3-10-12(6)16-13-9(17(18)19)4-8(15)5-11(13)20-10/h2-5,16H,1H3
InChIKeyAAAKKBFFODOPSL-UHFFFAOYSA-N
MW371.64 g/mol
LogP5.53
Rot. Bonds1

About 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine

3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine (PubChem CID 12514856) has the molecular formula C13H8BrClN2O2S and a molecular weight of 371.64 g/mol. Its IUPAC name is 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine
PubChem CID12514856
Molecular FormulaC13H8BrClN2O2S
Molecular Weight371.64 g/mol
Exact Mass369.92
IUPAC Name3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine
SMILESCc1cc(Br)cc2c1Nc1c(cc(Cl)cc1[N+](=O)[O-])S2
InChIInChI=1S/C13H8BrClN2O2S/c1-6-2-7(14)3-10-12(6)16-13-9(17(18)19)4-8(15)5-11(13)20-10/h2-5,16H,1H3
InChIKeyAAAKKBFFODOPSL-UHFFFAOYSA-N
XLogP5.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.64
LogP ≤ 55.53
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

7-chloro-1,3-dimethyl-9-nitro-10H-phenothiazine
CID 10335338
1,3-dichloro-7,9-dinitro-10H-phenothiazine
CID 121010122
3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine
CID 44623380
7-chloro-3-methoxy-1-nitro-10H-phenothiazine
CID 71403880
2,4-dibromo-9-methyl-1-nitro-10H-phenothiazine
CID 12678674
5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole
CID 82473617
4-chloro-2,6-dinitrophenolate
CID 36690453
2-bromo-4-chloro-N-ethyl-6-nitroaniline
CID 134174808
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
(2E)-6-bromo-2-(6-bromo-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one
CID 101285209
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine?
The IUPAC name of 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine (CID 12514856) is 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine.
What is the SMILES notation for 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine?
The canonical SMILES for 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine is Cc1cc(Br)cc2c1Nc1c(cc(Cl)cc1[N+](=O)[O-])S2.
What is the InChIKey of 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine?
The InChIKey is AAAKKBFFODOPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O2S/c1-6-2-7(14)3-10-12(6)16-13-9(17(18)19)4-8(15)5-11(13)20-10/h2-5,16H,1H3.
What are the key properties of 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine?
3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine has a molecular weight of 371.64 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine is sourced from PubChem (CID 12514856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).