(2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone

C19H11ClN2O3S — CID 1421194

IUPAC(2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H11ClN2O3S/c20-14-10-9-12(22(24)25)11-13(14)19(23)21-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)21/h1-11H
InChIKeySKQULWSJQFDQMH-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.69
Rot. Bonds2

About (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone

(2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone (PubChem CID 1421194) has the molecular formula C19H11ClN2O3S and a molecular weight of 382.83 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone
PubChem CID1421194
Molecular FormulaC19H11ClN2O3S
Molecular Weight382.83 g/mol
Exact Mass382.02
IUPAC Name(2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H11ClN2O3S/c20-14-10-9-12(22(24)25)11-13(14)19(23)21-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)21/h1-11H
InChIKeySKQULWSJQFDQMH-UHFFFAOYSA-N
XLogP5.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone (CID 1421194) is (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone?
The InChIKey is SKQULWSJQFDQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN2O3S/c20-14-10-9-12(22(24)25)11-13(14)19(23)21-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)21/h1-11H.
What are the key properties of (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone?
(2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone has a molecular weight of 382.83 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-phenothiazin-10-ylmethanone is sourced from PubChem (CID 1421194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).