2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile

C19H12BrN3O2 — CID 1102077

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)nc1N
InChIInChI=1S/C19H12BrN3O2/c20-13-4-1-11(2-5-13)16-8-14(15(9-21)19(22)23-16)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H2,22,23)
InChIKeyCJNZMIFVPVRVPX-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.36
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile (PubChem CID 1102077) has the molecular formula C19H12BrN3O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
PubChem CID1102077
Molecular FormulaC19H12BrN3O2
Molecular Weight394.23 g/mol
Exact Mass393.01
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)nc1N
InChIInChI=1S/C19H12BrN3O2/c20-13-4-1-11(2-5-13)16-8-14(15(9-21)19(22)23-16)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H2,22,23)
InChIKeyCJNZMIFVPVRVPX-UHFFFAOYSA-N
XLogP4.36
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile (CID 1102077) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)nc1N.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile?
The InChIKey is CJNZMIFVPVRVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O2/c20-13-4-1-11(2-5-13)16-8-14(15(9-21)19(22)23-16)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H2,22,23).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile has a molecular weight of 394.23 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1102077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).