N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide

C14H11BrN2O3 — CID 852868

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1
InChIInChI=1S/C14H11BrN2O3/c15-10-6-12-13(20-5-4-19-12)7-11(10)17-14(18)9-2-1-3-16-8-9/h1-3,6-8H,4-5H2,(H,17,18)
InChIKeyMXYNFNGRYPQLKC-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.87
Rot. Bonds2

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide (PubChem CID 852868) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide
PubChem CID852868
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1
InChIInChI=1S/C14H11BrN2O3/c15-10-6-12-13(20-5-4-19-12)7-11(10)17-14(18)9-2-1-3-16-8-9/h1-3,6-8H,4-5H2,(H,17,18)
InChIKeyMXYNFNGRYPQLKC-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide (CID 852868) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide is O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
The InChIKey is MXYNFNGRYPQLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-10-6-12-13(20-5-4-19-12)7-11(10)17-14(18)9-2-1-3-16-8-9/h1-3,6-8H,4-5H2,(H,17,18).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide has a molecular weight of 335.16 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide is sourced from PubChem (CID 852868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).