4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide

C13H11Cl3N4O — CID 9214710

IUPAC4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C2/C[C@@H]3C=CC[C@@H]23)c1Cl
InChIInChI=1S/C13H11Cl3N4O/c14-8-10(17)9(15)12(16)18-11(8)13(21)20-19-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2,(H2,17,18)(H,20,21)/b19-7-/t5-,6+/m0/s1
InChIKeyBMGDJAKJQRFAJL-ATDVRCTASA-N
MW345.62 g/mol
LogP3.31
Rot. Bonds2

About 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide

4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide (PubChem CID 9214710) has the molecular formula C13H11Cl3N4O and a molecular weight of 345.62 g/mol. Its IUPAC name is 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide
PubChem CID9214710
Molecular FormulaC13H11Cl3N4O
Molecular Weight345.62 g/mol
Exact Mass344.00
IUPAC Name4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C2/C[C@@H]3C=CC[C@@H]23)c1Cl
InChIInChI=1S/C13H11Cl3N4O/c14-8-10(17)9(15)12(16)18-11(8)13(21)20-19-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2,(H2,17,18)(H,20,21)/b19-7-/t5-,6+/m0/s1
InChIKeyBMGDJAKJQRFAJL-ATDVRCTASA-N
XLogP3.31
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
The IUPAC name of 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide (CID 9214710) is 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide.
What is the SMILES notation for 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
The canonical SMILES for 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide is Nc1c(Cl)c(Cl)nc(C(=O)N/N=C2/C[C@@H]3C=CC[C@@H]23)c1Cl.
What is the InChIKey of 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
The InChIKey is BMGDJAKJQRFAJL-ATDVRCTASA-N. The full InChI is InChI=1S/C13H11Cl3N4O/c14-8-10(17)9(15)12(16)18-11(8)13(21)20-19-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2,(H2,17,18)(H,20,21)/b19-7-/t5-,6+/m0/s1.
What are the key properties of 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide has a molecular weight of 345.62 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide is sourced from PubChem (CID 9214710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).