N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H17ClN2O2 — CID 91653003

IUPACN-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(C(=O)NC(C#N)c2cccc(Cl)c2)CC2CCC1O2
InChIInChI=1S/C16H17ClN2O2/c1-16(8-12-5-6-14(16)21-12)15(20)19-13(9-18)10-3-2-4-11(17)7-10/h2-4,7,12-14H,5-6,8H2,1H3,(H,19,20)
InChIKeyFOJXMQZMXNUKJL-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.98
Rot. Bonds3

About N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 91653003) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID91653003
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(C(=O)NC(C#N)c2cccc(Cl)c2)CC2CCC1O2
InChIInChI=1S/C16H17ClN2O2/c1-16(8-12-5-6-14(16)21-12)15(20)19-13(9-18)10-3-2-4-11(17)7-10/h2-4,7,12-14H,5-6,8H2,1H3,(H,19,20)
InChIKeyFOJXMQZMXNUKJL-UHFFFAOYSA-N
XLogP2.98
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 91653003) is N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC1(C(=O)NC(C#N)c2cccc(Cl)c2)CC2CCC1O2.
What is the InChIKey of N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FOJXMQZMXNUKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-16(8-12-5-6-14(16)21-12)15(20)19-13(9-18)10-3-2-4-11(17)7-10/h2-4,7,12-14H,5-6,8H2,1H3,(H,19,20).
What are the key properties of N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-cyanomethyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 91653003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).