(3-nitrophenyl)-phenothiazin-10-ylmethanone

C19H12N2O3S — CID 681709

IUPAC(3-nitrophenyl)-phenothiazin-10-ylmethanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H12N2O3S/c22-19(13-6-5-7-14(12-13)21(23)24)20-15-8-1-3-10-17(15)25-18-11-4-2-9-16(18)20/h1-12H
InChIKeyULNUAPSGABQNEX-UHFFFAOYSA-N
MW348.38 g/mol
LogP5.04
Rot. Bonds2

About (3-nitrophenyl)-phenothiazin-10-ylmethanone

(3-nitrophenyl)-phenothiazin-10-ylmethanone (PubChem CID 681709) has the molecular formula C19H12N2O3S and a molecular weight of 348.38 g/mol. Its IUPAC name is (3-nitrophenyl)-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name(3-nitrophenyl)-phenothiazin-10-ylmethanone
PubChem CID681709
Molecular FormulaC19H12N2O3S
Molecular Weight348.38 g/mol
Exact Mass348.06
IUPAC Name(3-nitrophenyl)-phenothiazin-10-ylmethanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H12N2O3S/c22-19(13-6-5-7-14(12-13)21(23)24)20-15-8-1-3-10-17(15)25-18-11-4-2-9-16(18)20/h1-12H
InChIKeyULNUAPSGABQNEX-UHFFFAOYSA-N
XLogP5.04
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.38
LogP ≤ 55.04
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 (3-nitrophenyl)-phenothiazin-10-ylmethanone?
The IUPAC name of (3-nitrophenyl)-phenothiazin-10-ylmethanone (CID 681709) is (3-nitrophenyl)-phenothiazin-10-ylmethanone.
What is the SMILES notation for (3-nitrophenyl)-phenothiazin-10-ylmethanone?
The canonical SMILES for (3-nitrophenyl)-phenothiazin-10-ylmethanone is O=C(c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (3-nitrophenyl)-phenothiazin-10-ylmethanone?
The InChIKey is ULNUAPSGABQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3S/c22-19(13-6-5-7-14(12-13)21(23)24)20-15-8-1-3-10-17(15)25-18-11-4-2-9-16(18)20/h1-12H.
What are the key properties of (3-nitrophenyl)-phenothiazin-10-ylmethanone?
(3-nitrophenyl)-phenothiazin-10-ylmethanone has a molecular weight of 348.38 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-phenothiazin-10-ylmethanone is sourced from PubChem (CID 681709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).