2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine

C16H13BrClNO2 — CID 175434563

IUPAC2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine
SMILESClc1ccc(C2(CC3CC3)Oc3cccc(Br)c3O2)nc1
InChIInChI=1S/C16H13BrClNO2/c17-12-2-1-3-13-15(12)21-16(20-13,8-10-4-5-10)14-7-6-11(18)9-19-14/h1-3,6-7,9-10H,4-5,8H2
InChIKeyVCRSYBONXIRXGW-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.92
Rot. Bonds3

About 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine

2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine (PubChem CID 175434563) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine.

Molecular Properties

Compound Name2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine
PubChem CID175434563
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine
SMILESClc1ccc(C2(CC3CC3)Oc3cccc(Br)c3O2)nc1
InChIInChI=1S/C16H13BrClNO2/c17-12-2-1-3-13-15(12)21-16(20-13,8-10-4-5-10)14-7-6-11(18)9-19-14/h1-3,6-7,9-10H,4-5,8H2
InChIKeyVCRSYBONXIRXGW-UHFFFAOYSA-N
XLogP4.92
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine?
The IUPAC name of 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine (CID 175434563) is 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine.
What is the SMILES notation for 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine?
The canonical SMILES for 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine is Clc1ccc(C2(CC3CC3)Oc3cccc(Br)c3O2)nc1.
What is the InChIKey of 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine?
The InChIKey is VCRSYBONXIRXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c17-12-2-1-3-13-15(12)21-16(20-13,8-10-4-5-10)14-7-6-11(18)9-19-14/h1-3,6-7,9-10H,4-5,8H2.
What are the key properties of 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine?
2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine has a molecular weight of 366.64 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(cyclopropylmethyl)-1,3-benzodioxol-2-yl]-5-chloropyridine is sourced from PubChem (CID 175434563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).