3-bromo-7-nitro-10H-phenothiazine

C12H7BrN2O2S — CID 70692879

IUPAC3-bromo-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(Br)ccc1N2
InChIInChI=1S/C12H7BrN2O2S/c13-7-1-3-9-11(5-7)18-12-6-8(15(16)17)2-4-10(12)14-9/h1-6,14H
InChIKeyKFBXICLOJQXDAY-UHFFFAOYSA-N
MW323.17 g/mol
LogP4.57
Rot. Bonds1

About 3-bromo-7-nitro-10H-phenothiazine

3-bromo-7-nitro-10H-phenothiazine (PubChem CID 70692879) has the molecular formula C12H7BrN2O2S and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-bromo-7-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3-bromo-7-nitro-10H-phenothiazine
PubChem CID70692879
Molecular FormulaC12H7BrN2O2S
Molecular Weight323.17 g/mol
Exact Mass321.94
IUPAC Name3-bromo-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(Br)ccc1N2
InChIInChI=1S/C12H7BrN2O2S/c13-7-1-3-9-11(5-7)18-12-6-8(15(16)17)2-4-10(12)14-9/h1-6,14H
InChIKeyKFBXICLOJQXDAY-UHFFFAOYSA-N
XLogP4.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 54.57
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'}

Analyze 3-bromo-7-nitro-10H-phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Nitro-10H-phenothiazine
CID 3838042
3-iodo-7-nitro-10H-phenothiazine
CID 70686556
3-bromo-10H-phenothiazine
CID 283308
3,7-dibromo-10H-phenothiazine
CID 3547115
3,7-dinitro-10H-phenothiazine
CID 4371797
1,3-Dinitro-7-bromophenothiazine
CID 129657464
7-bromo-1-nitro-10H-phenothiazine
CID 122470333
3-Nitrophenothiazine 5,5-dioxide
CID 10401211
7-Bromo-10-methyl-2-nitro-10H-phenothiazine
CID 12726104
1-Amino-3-bromophenothiazine
CID 15556091
7-Bromo-2-nitro-10H-phenothiazine
CID 71374978
3-bromo-7-iodo-10H-phenothiazine
CID 91344771

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-nitro-10H-phenothiazine?
The IUPAC name of 3-bromo-7-nitro-10H-phenothiazine (CID 70692879) is 3-bromo-7-nitro-10H-phenothiazine.
What is the SMILES notation for 3-bromo-7-nitro-10H-phenothiazine?
The canonical SMILES for 3-bromo-7-nitro-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Sc1cc(Br)ccc1N2.
What is the InChIKey of 3-bromo-7-nitro-10H-phenothiazine?
The InChIKey is KFBXICLOJQXDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S/c13-7-1-3-9-11(5-7)18-12-6-8(15(16)17)2-4-10(12)14-9/h1-6,14H.
What are the key properties of 3-bromo-7-nitro-10H-phenothiazine?
3-bromo-7-nitro-10H-phenothiazine has a molecular weight of 323.17 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-nitro-10H-phenothiazine is sourced from PubChem (CID 70692879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).