N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C15H16Cl2N2O3 — CID 4628368

IUPACN-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ncc(Cl)cc3Cl)(OC1=O)C2(C)C
InChIInChI=1S/C15H16Cl2N2O3/c1-13(2)14(3)4-5-15(13,22-12(14)21)11(20)19-10-9(17)6-8(16)7-18-10/h6-7H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyVBCWLRLUGFAUHA-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.45
Rot. Bonds2

About N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4628368) has the molecular formula C15H16Cl2N2O3 and a molecular weight of 343.21 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4628368
Molecular FormulaC15H16Cl2N2O3
Molecular Weight343.21 g/mol
Exact Mass342.05
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ncc(Cl)cc3Cl)(OC1=O)C2(C)C
InChIInChI=1S/C15H16Cl2N2O3/c1-13(2)14(3)4-5-15(13,22-12(14)21)11(20)19-10-9(17)6-8(16)7-18-10/h6-7H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyVBCWLRLUGFAUHA-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4628368) is N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ncc(Cl)cc3Cl)(OC1=O)C2(C)C.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is VBCWLRLUGFAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3/c1-13(2)14(3)4-5-15(13,22-12(14)21)11(20)19-10-9(17)6-8(16)7-18-10/h6-7H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 343.21 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4628368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).