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

C15H12ClN3O2 — CID 107056708

IUPAC3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C15H12ClN3O2/c16-14-10(9-17)4-5-18-15(14)19-11-2-3-12-13(8-11)21-7-1-6-20-12/h2-5,8H,1,6-7H2,(H,18,19)
InChIKeyWUPKQHXGPKDKJS-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.51
Rot. Bonds2

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

3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile (PubChem CID 107056708) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
PubChem CID107056708
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C15H12ClN3O2/c16-14-10(9-17)4-5-18-15(14)19-11-2-3-12-13(8-11)21-7-1-6-20-12/h2-5,8H,1,6-7H2,(H,18,19)
InChIKeyWUPKQHXGPKDKJS-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

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Related Compounds

2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 83077583
3-chloro-2-(4-iodoanilino)pyridine-4-carbonitrile
CID 107056883
3-chloro-2-(4-fluoro-3-methylanilino)pyridine-4-carbonitrile
CID 107057585
2-chloro-5-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056312
3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 114836561
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
3-chloro-2-(2-chloroanilino)pyridine-4-carbonitrile
CID 107056789
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
CID 116796215
3-chloro-2-(2-chloro-5-methylanilino)pyridine-4-carbonitrile
CID 107635144
3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile
CID 107058306
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
CID 43143014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile (CID 107056708) is 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile is N#Cc1ccnc(Nc2ccc3c(c2)OCCCO3)c1Cl.
What is the InChIKey of 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
The InChIKey is WUPKQHXGPKDKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-14-10(9-17)4-5-18-15(14)19-11-2-3-12-13(8-11)21-7-1-6-20-12/h2-5,8H,1,6-7H2,(H,18,19).
What are the key properties of 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile?
3-chloro-2-(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 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 107056708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).