3-nitro-10H-phenothiazine-1-carbonitrile

C13H7N3O2S — CID 95564360

IUPAC3-nitro-10H-phenothiazine-1-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc2c1Nc1ccccc1S2
InChIInChI=1S/C13H7N3O2S/c14-7-8-5-9(16(17)18)6-12-13(8)15-10-3-1-2-4-11(10)19-12/h1-6,15H
InChIKeyAQNICWSGFRZUEB-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.67
Rot. Bonds1

About 3-nitro-10H-phenothiazine-1-carbonitrile

3-nitro-10H-phenothiazine-1-carbonitrile (PubChem CID 95564360) has the molecular formula C13H7N3O2S and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-nitro-10H-phenothiazine-1-carbonitrile.

Molecular Properties

Compound Name3-nitro-10H-phenothiazine-1-carbonitrile
PubChem CID95564360
Molecular FormulaC13H7N3O2S
Molecular Weight269.29 g/mol
Exact Mass269.03
IUPAC Name3-nitro-10H-phenothiazine-1-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc2c1Nc1ccccc1S2
InChIInChI=1S/C13H7N3O2S/c14-7-8-5-9(16(17)18)6-12-13(8)15-10-3-1-2-4-11(10)19-12/h1-6,15H
InChIKeyAQNICWSGFRZUEB-UHFFFAOYSA-N
XLogP3.67
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.67
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

(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
3,7-bis(4-nitrophenyl)-10H-phenothiazine
CID 122381288
morpholin-4-yl-(1-nitro-10H-phenothiazin-3-yl)methanone
CID 171100452
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2-cyano-4-nitrophenolate
CID 15373227
1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide
CID 175945051
3,5-dinitrobenzonitrile
CID 20062
ethane;10H-phenothiazine
CID 90730014
1-ethyl-10H-phenothiazine-3-carbaldehyde
CID 174859049
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915

Frequently Asked Questions

What is the IUPAC name of 3-nitro-10H-phenothiazine-1-carbonitrile?
The IUPAC name of 3-nitro-10H-phenothiazine-1-carbonitrile (CID 95564360) is 3-nitro-10H-phenothiazine-1-carbonitrile.
What is the SMILES notation for 3-nitro-10H-phenothiazine-1-carbonitrile?
The canonical SMILES for 3-nitro-10H-phenothiazine-1-carbonitrile is N#Cc1cc([N+](=O)[O-])cc2c1Nc1ccccc1S2.
What is the InChIKey of 3-nitro-10H-phenothiazine-1-carbonitrile?
The InChIKey is AQNICWSGFRZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O2S/c14-7-8-5-9(16(17)18)6-12-13(8)15-10-3-1-2-4-11(10)19-12/h1-6,15H.
What are the key properties of 3-nitro-10H-phenothiazine-1-carbonitrile?
3-nitro-10H-phenothiazine-1-carbonitrile has a molecular weight of 269.29 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-10H-phenothiazine-1-carbonitrile is sourced from PubChem (CID 95564360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).