N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide

C14H11BrN2O3 — CID 959471

IUPACN-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C14H11BrN2O3/c1-8-10(15)3-5-13(16-8)17-14(18)9-2-4-11-12(6-9)20-7-19-11/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyZSQCOOJZBFCFLP-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.13
Rot. Bonds2

About N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide

N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 959471) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
PubChem CID959471
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C14H11BrN2O3/c1-8-10(15)3-5-13(16-8)17-14(18)9-2-4-11-12(6-9)20-7-19-11/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyZSQCOOJZBFCFLP-UHFFFAOYSA-N
XLogP3.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide (CID 959471) is N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide is Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Br.
What is the InChIKey of N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZSQCOOJZBFCFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-8-10(15)3-5-13(16-8)17-14(18)9-2-4-11-12(6-9)20-7-19-11/h2-6H,7H2,1H3,(H,16,17,18).
What are the key properties of N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 335.16 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-6-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 959471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).