2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile

C15H12ClN3O2 — CID 83077583

IUPAC2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C15H12ClN3O2/c16-14-6-10(9-17)7-15(19-14)18-11-2-3-12-13(8-11)21-5-1-4-20-12/h2-3,6-8H,1,4-5H2,(H,18,19)
InChIKeyRITGHURTGXIVBS-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.51
Rot. Bonds2

About 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile

2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile (PubChem CID 83077583) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
PubChem CID83077583
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C15H12ClN3O2/c16-14-6-10(9-17)7-15(19-14)18-11-2-3-12-13(8-11)21-5-1-4-20-12/h2-3,6-8H,1,4-5H2,(H,18,19)
InChIKeyRITGHURTGXIVBS-UHFFFAOYSA-N
XLogP3.51
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 55027599
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 60727080
2-chloro-6-(3,4-difluoroanilino)pyridine-4-carbonitrile
CID 83072936
3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 107056708
6-chloro-2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
CID 80945775
2-chloro-6-(4-methylanilino)pyridine-4-carbonitrile
CID 83073400
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
2-chloro-6-(3-fluoro-4-methylanilino)pyridine-4-carbonitrile
CID 83074701
2-chloro-6-(3,5-dimethoxyanilino)pyridine-4-carbonitrile
CID 83072934
2-chloro-6-(3,4-dihydro-2H-chromen-4-ylamino)pyridine-4-carbonitrile
CID 83077158
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]benzonitrile
CID 80949261

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile (CID 83077583) is 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile is N#Cc1cc(Cl)nc(Nc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
The InChIKey is RITGHURTGXIVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-14-6-10(9-17)7-15(19-14)18-11-2-3-12-13(8-11)21-5-1-4-20-12/h2-3,6-8H,1,4-5H2,(H,18,19).
What are the key properties of 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile has a molecular weight of 301.73 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 83077583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).