9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium

C19H13Cl2N3O — CID 13225511

IUPAC9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=[N+]([O-])C2
InChIInChI=1S/C19H13Cl2N3O/c1-11-22-9-12-10-24(25)19(15-4-2-3-5-17(15)21)16-8-13(20)6-7-14(16)18(12)23-11/h2-9H,10H2,1H3
InChIKeyGEIYWKZWLJFLJB-UHFFFAOYSA-N
MW370.24 g/mol
LogP4.62
Rot. Bonds1

About 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium

9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium (PubChem CID 13225511) has the molecular formula C19H13Cl2N3O and a molecular weight of 370.24 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium
PubChem CID13225511
Molecular FormulaC19H13Cl2N3O
Molecular Weight370.24 g/mol
Exact Mass369.04
IUPAC Name9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=[N+]([O-])C2
InChIInChI=1S/C19H13Cl2N3O/c1-11-22-9-12-10-24(25)19(15-4-2-3-5-17(15)21)16-8-13(20)6-7-14(16)18(12)23-11/h2-9H,10H2,1H3
InChIKeyGEIYWKZWLJFLJB-UHFFFAOYSA-N
XLogP4.62
TPSA51.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium (CID 13225511) is 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium is Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=[N+]([O-])C2.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
The InChIKey is GEIYWKZWLJFLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O/c1-11-22-9-12-10-24(25)19(15-4-2-3-5-17(15)21)16-8-13(20)6-7-14(16)18(12)23-11/h2-9H,10H2,1H3.
What are the key properties of 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium has a molecular weight of 370.24 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-2-methyl-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium is sourced from PubChem (CID 13225511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).