(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H8Cl5N3O2 — CID 10550416

IUPAC(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1(Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C14H8Cl5N3O2/c1-12(17)13(18)8(15)9(16)14(12,19)22-11(24)20(10(23)21(13)22)7-5-3-2-4-6-7/h2-6H,1H3/t12?,13-,14+
InChIKeyAPVVICXMXZSGSY-AGUYFDCRSA-N
MW427.50 g/mol
LogP3.30
Rot. Bonds1

About (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 10550416) has the molecular formula C14H8Cl5N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID10550416
Molecular FormulaC14H8Cl5N3O2
Molecular Weight427.50 g/mol
Exact Mass424.91
IUPAC Name(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1(Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C14H8Cl5N3O2/c1-12(17)13(18)8(15)9(16)14(12,19)22-11(24)20(10(23)21(13)22)7-5-3-2-4-6-7/h2-6H,1H3/t12?,13-,14+
InChIKeyAPVVICXMXZSGSY-AGUYFDCRSA-N
XLogP3.30
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,2R,6S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10693680
5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 14292613
(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557329
(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione
CID 98556111
6-chloro-3-methyl-1-phenylpyrimidine-2,4-dione
CID 15046223
2,5-dichloro-6-methyl-3-phenylpyrimidin-4-one
CID 154123785
1,3-diphenylbenzimidazol-2-one
CID 22323486
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
6-chloro-1-phenylpyridin-2-one
CID 13433090
1-(2-methylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 129192336

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 10550416) is (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1(Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is APVVICXMXZSGSY-AGUYFDCRSA-N. The full InChI is InChI=1S/C14H8Cl5N3O2/c1-12(17)13(18)8(15)9(16)14(12,19)22-11(24)20(10(23)21(13)22)7-5-3-2-4-6-7/h2-6H,1H3/t12?,13-,14+.
What are the key properties of (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 427.50 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 10550416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).