7-chloro-3-methoxy-1-nitro-10H-phenothiazine

C13H9ClN2O3S — CID 71403880

IUPAC7-chloro-3-methoxy-1-nitro-10H-phenothiazine
SMILESCOc1cc2c(c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1S2
InChIInChI=1S/C13H9ClN2O3S/c1-19-8-5-10(16(17)18)13-12(6-8)20-11-4-7(14)2-3-9(11)15-13/h2-6,15H,1H3
InChIKeyCUNDIUZWPOICDV-UHFFFAOYSA-N
MW308.75 g/mol
LogP4.47
Rot. Bonds2

About 7-chloro-3-methoxy-1-nitro-10H-phenothiazine

7-chloro-3-methoxy-1-nitro-10H-phenothiazine (PubChem CID 71403880) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 7-chloro-3-methoxy-1-nitro-10H-phenothiazine.

Molecular Properties

Compound Name7-chloro-3-methoxy-1-nitro-10H-phenothiazine
PubChem CID71403880
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name7-chloro-3-methoxy-1-nitro-10H-phenothiazine
SMILESCOc1cc2c(c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1S2
InChIInChI=1S/C13H9ClN2O3S/c1-19-8-5-10(16(17)18)13-12(6-8)20-11-4-7(14)2-3-9(11)15-13/h2-6,15H,1H3
InChIKeyCUNDIUZWPOICDV-UHFFFAOYSA-N
XLogP4.47
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 54.47
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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Related Compounds

3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine
CID 44623380
7-chloro-1,3-dimethyl-9-nitro-10H-phenothiazine
CID 10335338
2,2-difluoro-5-methoxy-7-nitro-1,3-benzoxathiole
CID 162410559
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4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
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5-methoxy-2,3-dimethyl-7-nitro-2,3-dihydro-1H-indole
CID 139234362
2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
CID 2185221
8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione
CID 15235733
[5-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanol
CID 114846138
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878910
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methoxy-1-nitro-10H-phenothiazine?
The IUPAC name of 7-chloro-3-methoxy-1-nitro-10H-phenothiazine (CID 71403880) is 7-chloro-3-methoxy-1-nitro-10H-phenothiazine.
What is the SMILES notation for 7-chloro-3-methoxy-1-nitro-10H-phenothiazine?
The canonical SMILES for 7-chloro-3-methoxy-1-nitro-10H-phenothiazine is COc1cc2c(c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1S2.
What is the InChIKey of 7-chloro-3-methoxy-1-nitro-10H-phenothiazine?
The InChIKey is CUNDIUZWPOICDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c1-19-8-5-10(16(17)18)13-12(6-8)20-11-4-7(14)2-3-9(11)15-13/h2-6,15H,1H3.
What are the key properties of 7-chloro-3-methoxy-1-nitro-10H-phenothiazine?
7-chloro-3-methoxy-1-nitro-10H-phenothiazine has a molecular weight of 308.75 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methoxy-1-nitro-10H-phenothiazine is sourced from PubChem (CID 71403880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).