N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide

C15H13Cl3N2O2 — CID 40605805

IUPACN-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N/N=C1\C[C@@H]2C=CC[C@H]12
InChIInChI=1S/C15H13Cl3N2O2/c16-10-5-12(18)14(6-11(10)17)22-7-15(21)20-19-13-4-8-2-1-3-9(8)13/h1-2,5-6,8-9H,3-4,7H2,(H,20,21)/b19-13+/t8-,9-/m0/s1
InChIKeyZRBLUIHJUAHIPS-ZHNLUVCDSA-N
MW359.64 g/mol
LogP4.09
Rot. Bonds4

About N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide

N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 40605805) has the molecular formula C15H13Cl3N2O2 and a molecular weight of 359.64 g/mol. Its IUPAC name is N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID40605805
Molecular FormulaC15H13Cl3N2O2
Molecular Weight359.64 g/mol
Exact Mass358.00
IUPAC NameN-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N/N=C1\C[C@@H]2C=CC[C@H]12
InChIInChI=1S/C15H13Cl3N2O2/c16-10-5-12(18)14(6-11(10)17)22-7-15(21)20-19-13-4-8-2-1-3-9(8)13/h1-2,5-6,8-9H,3-4,7H2,(H,20,21)/b19-13+/t8-,9-/m0/s1
InChIKeyZRBLUIHJUAHIPS-ZHNLUVCDSA-N
XLogP4.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2-chlorophenoxy)acetamide
CID 9315386
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-2-(4-chloro-2-methylphenoxy)acetamide
CID 5070678
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,5-dimethylphenoxy)acetamide
CID 9316048
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
CID 9467244
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(3-fluorophenoxy)acetamide
CID 9242073
N-(cyclohexylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 5062453
N-[[(2R)-2-methylcyclohexylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 1219472
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 27516899
N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 51421239
N-(2-adamantylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 5101967
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-2-phenylacetamide
CID 3745194
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 9412326

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide (CID 40605805) is N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)N/N=C1\C[C@@H]2C=CC[C@H]12.
What is the InChIKey of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is ZRBLUIHJUAHIPS-ZHNLUVCDSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2/c16-10-5-12(18)14(6-11(10)17)22-7-15(21)20-19-13-4-8-2-1-3-9(8)13/h1-2,5-6,8-9H,3-4,7H2,(H,20,21)/b19-13+/t8-,9-/m0/s1.
What are the key properties of N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 359.64 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 40605805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).