(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H8Cl7NO3 — CID 98545500

IUPAC(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C15H8Cl7NO3/c16-5-1-3-6(4-2-5)23-11(24)7-8(12(25)26)14(20)10(18)9(17)13(7,19)15(14,21)22/h1-4,7-8H,(H,23,24)(H,25,26)/t7-,8-,13-,14-/m0/s1
InChIKeyAUEIDCNWVWJAST-MQXWNXJFSA-N
MW498.40 g/mol
LogP5.44
Rot. Bonds3

About (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98545500) has the molecular formula C15H8Cl7NO3 and a molecular weight of 498.40 g/mol. Its IUPAC name is (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98545500
Molecular FormulaC15H8Cl7NO3
Molecular Weight498.40 g/mol
Exact Mass494.83
IUPAC Name(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C15H8Cl7NO3/c16-5-1-3-6(4-2-5)23-11(24)7-8(12(25)26)14(20)10(18)9(17)13(7,19)15(14,21)22/h1-4,7-8H,(H,23,24)(H,25,26)/t7-,8-,13-,14-/m0/s1
InChIKeyAUEIDCNWVWJAST-MQXWNXJFSA-N
XLogP5.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98083700
(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 171991398
(1S,2R,3R,4S)-1,4,5,6,7,7-hexachloro-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98527752
(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118238
3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 138515793
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98545500) is (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AUEIDCNWVWJAST-MQXWNXJFSA-N. The full InChI is InChI=1S/C15H8Cl7NO3/c16-5-1-3-6(4-2-5)23-11(24)7-8(12(25)26)14(20)10(18)9(17)13(7,19)15(14,21)22/h1-4,7-8H,(H,23,24)(H,25,26)/t7-,8-,13-,14-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 498.40 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98545500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).