(2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone

C20H14N2O3S — CID 1271071

IUPAC(2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone
SMILESCc1c(C(=O)N2c3ccccc3Sc3ccccc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H14N2O3S/c1-13-14(7-6-10-15(13)22(24)25)20(23)21-16-8-2-4-11-18(16)26-19-12-5-3-9-17(19)21/h2-12H,1H3
InChIKeyXGZUSYYQWMJAQD-UHFFFAOYSA-N
MW362.41 g/mol
LogP5.35
Rot. Bonds2

About (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone

(2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone (PubChem CID 1271071) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone
PubChem CID1271071
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name(2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone
SMILESCc1c(C(=O)N2c3ccccc3Sc3ccccc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H14N2O3S/c1-13-14(7-6-10-15(13)22(24)25)20(23)21-16-8-2-4-11-18(16)26-19-12-5-3-9-17(19)21/h2-12H,1H3
InChIKeyXGZUSYYQWMJAQD-UHFFFAOYSA-N
XLogP5.35
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.35
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-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone?
The IUPAC name of (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone (CID 1271071) is (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone.
What is the SMILES notation for (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone?
The canonical SMILES for (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone is Cc1c(C(=O)N2c3ccccc3Sc3ccccc32)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone?
The InChIKey is XGZUSYYQWMJAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c1-13-14(7-6-10-15(13)22(24)25)20(23)21-16-8-2-4-11-18(16)26-19-12-5-3-9-17(19)21/h2-12H,1H3.
What are the key properties of (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone?
(2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone has a molecular weight of 362.41 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl)-phenothiazin-10-ylmethanone is sourced from PubChem (CID 1271071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).