3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one

C16H12BCl2NO4 — CID 71747105

IUPAC3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
SMILESCOc1ccc2c(c1)O[B-]1(c3ccc(Cl)cc3Cl)OC(=O)C[N+]1=C2
InChIInChI=1S/C16H12BCl2NO4/c1-22-12-4-2-10-8-20-9-16(21)24-17(20,23-15(10)7-12)13-5-3-11(18)6-14(13)19/h2-8H,9H2,1H3
InChIKeyPALWUQSUQGPRMH-UHFFFAOYSA-N
MW363.99 g/mol
LogP2.23
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one

3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one (PubChem CID 71747105) has the molecular formula C16H12BCl2NO4 and a molecular weight of 363.99 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
PubChem CID71747105
Molecular FormulaC16H12BCl2NO4
Molecular Weight363.99 g/mol
Exact Mass363.02
IUPAC Name3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
SMILESCOc1ccc2c(c1)O[B-]1(c3ccc(Cl)cc3Cl)OC(=O)C[N+]1=C2
InChIInChI=1S/C16H12BCl2NO4/c1-22-12-4-2-10-8-20-9-16(21)24-17(20,23-15(10)7-12)13-5-3-11(18)6-14(13)19/h2-8H,9H2,1H3
InChIKeyPALWUQSUQGPRMH-UHFFFAOYSA-N
XLogP2.23
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.99
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
CID 71746934
4-(2,4-dichlorophenyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine
CID 67059916
2-(4-chlorophenyl)-2-(2,5-dimethoxyphenyl)acetaldehyde
CID 89497006
2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 4248077
3-chloro-8-methoxy-5a,6-dihydronaphtho[2,3-b][1]benzofuran
CID 150256933
3-(2,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)pent-4-en-1-one
CID 11545094
7-methoxy-3H-1-benzoxepin-2-one
CID 11275513
3-chloro-6-methoxy-9H-xanthen-9-ol
CID 21482902
3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
CID 19102555
2-(2,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309612
1-(2-chloro-4-methoxyphenyl)-1-(2,5-dichlorophenyl)-N-methylmethanamine
CID 43561902
(2,4-dichlorophenyl)-(2,4-dimethoxyphenyl)methanol
CID 61087695

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one (CID 71747105) is 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one is COc1ccc2c(c1)O[B-]1(c3ccc(Cl)cc3Cl)OC(=O)C[N+]1=C2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
The InChIKey is PALWUQSUQGPRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BCl2NO4/c1-22-12-4-2-10-8-20-9-16(21)24-17(20,23-15(10)7-12)13-5-3-11(18)6-14(13)19/h2-8H,9H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one has a molecular weight of 363.99 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one is sourced from PubChem (CID 71747105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).