3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine

C15H13ClN2O2S — CID 44623380

IUPAC3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine
SMILESCC(C)c1cccc2c1Nc1c(cc(Cl)cc1[N+](=O)[O-])S2
InChIInChI=1S/C15H13ClN2O2S/c1-8(2)10-4-3-5-12-14(10)17-15-11(18(19)20)6-9(16)7-13(15)21-12/h3-8,17H,1-2H3
InChIKeyOXYDZEGLVMAGSA-UHFFFAOYSA-N
MW320.80 g/mol
LogP5.58
Rot. Bonds2

About 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine

3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine (PubChem CID 44623380) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine.

Molecular Properties

Compound Name3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine
PubChem CID44623380
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine
SMILESCC(C)c1cccc2c1Nc1c(cc(Cl)cc1[N+](=O)[O-])S2
InChIInChI=1S/C15H13ClN2O2S/c1-8(2)10-4-3-5-12-14(10)17-15-11(18(19)20)6-9(16)7-13(15)21-12/h3-8,17H,1-2H3
InChIKeyOXYDZEGLVMAGSA-UHFFFAOYSA-N
XLogP5.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.80
LogP ≤ 55.58
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
3-bromo-7-chloro-1-methyl-9-nitro-10H-phenothiazine
CID 12514856
1,3-dichloro-7,9-dinitro-10H-phenothiazine
CID 121010122
7-chloro-3-methoxy-1-nitro-10H-phenothiazine
CID 71403880
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene
CID 79556511
3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
CID 63198061
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369
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-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine?
The IUPAC name of 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine (CID 44623380) is 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine.
What is the SMILES notation for 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine?
The canonical SMILES for 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine is CC(C)c1cccc2c1Nc1c(cc(Cl)cc1[N+](=O)[O-])S2.
What is the InChIKey of 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine?
The InChIKey is OXYDZEGLVMAGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-8(2)10-4-3-5-12-14(10)17-15-11(18(19)20)6-9(16)7-13(15)21-12/h3-8,17H,1-2H3.
What are the key properties of 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine?
3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine has a molecular weight of 320.80 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine is sourced from PubChem (CID 44623380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).