N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide

C17H10Cl6N2O3 — CID 99725619

IUPACN-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C17H10Cl6N2O3/c1-6(26)24-7-2-4-8(5-3-7)25-13(27)9-10(14(25)28)16(21)12(19)11(18)15(9,20)17(16,22)23/h2-5,9-10H,1H3,(H,24,26)/t9-,10-,15+,16+/m0/s1
InChIKeyGYPRMQYUNZYARE-VCXDHIOWSA-N
MW503.00 g/mol
LogP4.60
Rot. Bonds2

About N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide

N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide (PubChem CID 99725619) has the molecular formula C17H10Cl6N2O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
PubChem CID99725619
Molecular FormulaC17H10Cl6N2O3
Molecular Weight503.00 g/mol
Exact Mass499.88
IUPAC NameN-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C17H10Cl6N2O3/c1-6(26)24-7-2-4-8(5-3-7)25-13(27)9-10(14(25)28)16(21)12(19)11(18)15(9,20)17(16,22)23/h2-5,9-10H,1H3,(H,24,26)/t9-,10-,15+,16+/m0/s1
InChIKeyGYPRMQYUNZYARE-VCXDHIOWSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide (CID 99725619) is N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1.
What is the InChIKey of N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide?
The InChIKey is GYPRMQYUNZYARE-VCXDHIOWSA-N. The full InChI is InChI=1S/C17H10Cl6N2O3/c1-6(26)24-7-2-4-8(5-3-7)25-13(27)9-10(14(25)28)16(21)12(19)11(18)15(9,20)17(16,22)23/h2-5,9-10H,1H3,(H,24,26)/t9-,10-,15+,16+/m0/s1.
What are the key properties of N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide?
N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide has a molecular weight of 503.00 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide is sourced from PubChem (CID 99725619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).