4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride

C17H11Cl2N3O2 — CID 146055642

IUPAC4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cnc2ccc(Cl)cc2c1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H10ClN3O2.ClH/c18-11-1-3-14-13(5-11)17(10(7-19)8-20-14)21-12-2-4-15-16(6-12)23-9-22-15;/h1-6,8H,9H2,(H,20,21);1H
InChIKeyRTMCQUOCBJDYBU-UHFFFAOYSA-N
MW360.20 g/mol
LogP4.65
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride

4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride (PubChem CID 146055642) has the molecular formula C17H11Cl2N3O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
PubChem CID146055642
Molecular FormulaC17H11Cl2N3O2
Molecular Weight360.20 g/mol
Exact Mass359.02
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cnc2ccc(Cl)cc2c1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H10ClN3O2.ClH/c18-11-1-3-14-13(5-11)17(10(7-19)8-20-14)21-12-2-4-15-16(6-12)23-9-22-15;/h1-6,8H,9H2,(H,20,21);1H
InChIKeyRTMCQUOCBJDYBU-UHFFFAOYSA-N
XLogP4.65
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
6-chloro-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768417
4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
CID 50768617
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
6-chloro-4-(2,4-dimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 71779766
6-methyl-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055600
4-(4-chloro-3-fluoroanilino)-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69183763
5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
CID 110452772
4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
CID 81283181
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride (CID 146055642) is 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride is Cl.N#Cc1cnc2ccc(Cl)cc2c1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride?
The InChIKey is RTMCQUOCBJDYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O2.ClH/c18-11-1-3-14-13(5-11)17(10(7-19)8-20-14)21-12-2-4-15-16(6-12)23-9-22-15;/h1-6,8H,9H2,(H,20,21);1H.
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride?
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride has a molecular weight of 360.20 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 146055642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).