2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile

C19H13N3O2 — CID 21001885

IUPAC2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)cnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13N3O2/c20-10-14-8-15(13-4-2-1-3-5-13)11-21-19(14)22-16-6-7-17-18(9-16)24-12-23-17/h1-9,11H,12H2,(H,21,22)
InChIKeyRMIJZWCLPKBUGT-UHFFFAOYSA-N
MW315.33 g/mol
LogP4.09
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile

2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile (PubChem CID 21001885) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile
PubChem CID21001885
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)cnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13N3O2/c20-10-14-8-15(13-4-2-1-3-5-13)11-21-19(14)22-16-6-7-17-18(9-16)24-12-23-17/h1-9,11H,12H2,(H,21,22)
InChIKeyRMIJZWCLPKBUGT-UHFFFAOYSA-N
XLogP4.09
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyanilino)-5-phenylpyridine-3-carbonitrile
CID 21004427
2-(3-chloro-4-methoxyanilino)-5-phenylpyridine-3-carbonitrile
CID 21004408
2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-phenylpyridine-3-carbonitrile
CID 164912151
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
CID 50768617
5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
CID 81440039
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
N-(1,3-benzodioxol-5-yl)-3-bromo-5-chloropyridin-2-amine
CID 114836575
2-[(3-cyano-5-phenyl-2-pyridinyl)amino]acetic acid
CID 21004433
2-(3,5-dimethylanilino)-5-(3,5-dimethylphenyl)pyridine-3-carbonitrile
CID 164912177
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile (CID 21001885) is 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile is N#Cc1cc(-c2ccccc2)cnc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile?
The InChIKey is RMIJZWCLPKBUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c20-10-14-8-15(13-4-2-1-3-5-13)11-21-19(14)22-16-6-7-17-18(9-16)24-12-23-17/h1-9,11H,12H2,(H,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile?
2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile has a molecular weight of 315.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 21001885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).