3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile

C19H14BClN4O — CID 169202707

IUPAC3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile
SMILESN#CB1CCc2[nH]c(-c3ccncc3)c(Nc3ccccc3Cl)c2C1=O
InChIInChI=1S/C19H14BClN4O/c21-13-3-1-2-4-14(13)24-18-16-15(5-8-20(11-22)19(16)26)25-17(18)12-6-9-23-10-7-12/h1-4,6-7,9-10,24-25H,5,8H2
InChIKeyKSJNXEPTPZWEEI-UHFFFAOYSA-N
MW360.61 g/mol
LogP4.31
Rot. Bonds3

About 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile

3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile (PubChem CID 169202707) has the molecular formula C19H14BClN4O and a molecular weight of 360.61 g/mol. Its IUPAC name is 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile
PubChem CID169202707
Molecular FormulaC19H14BClN4O
Molecular Weight360.61 g/mol
Exact Mass360.09
IUPAC Name3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile
SMILESN#CB1CCc2[nH]c(-c3ccncc3)c(Nc3ccccc3Cl)c2C1=O
InChIInChI=1S/C19H14BClN4O/c21-13-3-1-2-4-14(13)24-18-16-15(5-8-20(11-22)19(16)26)25-17(18)12-6-9-23-10-7-12/h1-4,6-7,9-10,24-25H,5,8H2
InChIKeyKSJNXEPTPZWEEI-UHFFFAOYSA-N
XLogP4.31
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile?
The IUPAC name of 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile (CID 169202707) is 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile.
What is the SMILES notation for 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile?
The canonical SMILES for 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile is N#CB1CCc2[nH]c(-c3ccncc3)c(Nc3ccccc3Cl)c2C1=O.
What is the InChIKey of 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile?
The InChIKey is KSJNXEPTPZWEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BClN4O/c21-13-3-1-2-4-14(13)24-18-16-15(5-8-20(11-22)19(16)26)25-17(18)12-6-9-23-10-7-12/h1-4,6-7,9-10,24-25H,5,8H2.
What are the key properties of 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile?
3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile has a molecular weight of 360.61 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-borinino[4,3-b]pyrrole-5-carbonitrile is sourced from PubChem (CID 169202707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).