(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide

C12H12ClN5O3 — CID 95615182

IUPAC(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1cc(-n2cnnn2)ccc1Cl)[C@H]1COCCO1
InChIInChI=1S/C12H12ClN5O3/c13-9-2-1-8(18-7-14-16-17-18)5-10(9)15-12(19)11-6-20-3-4-21-11/h1-2,5,7,11H,3-4,6H2,(H,15,19)/t11-/m1/s1
InChIKeyOKPFEWYDCNWWST-LLVKDONJSA-N
MW309.71 g/mol
LogP0.67
Rot. Bonds3

About (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide

(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide (PubChem CID 95615182) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide
PubChem CID95615182
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1cc(-n2cnnn2)ccc1Cl)[C@H]1COCCO1
InChIInChI=1S/C12H12ClN5O3/c13-9-2-1-8(18-7-14-16-17-18)5-10(9)15-12(19)11-6-20-3-4-21-11/h1-2,5,7,11H,3-4,6H2,(H,15,19)/t11-/m1/s1
InChIKeyOKPFEWYDCNWWST-LLVKDONJSA-N
XLogP0.67
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide (CID 95615182) is (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide is O=C(Nc1cc(-n2cnnn2)ccc1Cl)[C@H]1COCCO1.
What is the InChIKey of (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is OKPFEWYDCNWWST-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c13-9-2-1-8(18-7-14-16-17-18)5-10(9)15-12(19)11-6-20-3-4-21-11/h1-2,5,7,11H,3-4,6H2,(H,15,19)/t11-/m1/s1.
What are the key properties of (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide?
(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 95615182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).