2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

C21H15N3O2 — CID 856307

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCc1ccccc1-2
InChIInChI=1S/C21H15N3O2/c22-10-16-19(13-6-8-17-18(9-13)26-11-25-17)15-7-5-12-3-1-2-4-14(12)20(15)24-21(16)23/h1-4,6,8-9H,5,7,11H2,(H2,23,24)
InChIKeyWQMGKVCBGMZBHL-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.70
Rot. Bonds1

About 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (PubChem CID 856307) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
PubChem CID856307
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCc1ccccc1-2
InChIInChI=1S/C21H15N3O2/c22-10-16-19(13-6-8-17-18(9-13)26-11-25-17)15-7-5-12-3-1-2-4-14(12)20(15)24-21(16)23/h1-4,6,8-9H,5,7,11H2,(H2,23,24)
InChIKeyWQMGKVCBGMZBHL-UHFFFAOYSA-N
XLogP3.70
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-4-(1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
CID 700373
2-Amino-4-(2-methoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 856333
4-Amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile
CID 22220610
3-(1,3-Benzodioxol-5-yl)-6-methylisoquinolin-1-amine
CID 24951693
2-Amino-4-(3,4-dimethoxyphenyl)-6-ethyl-5-methylpyridine-3-carbonitrile
CID 652507
A1AR antagonist 6
CID 679358
2-Amino-4-(benzo[d][1,3]dioxol-5-yl)-6-phenylnicotinonitrile
CID 791098
2-Amino-4-(3,4-dimethoxyphenyl)-6-phenylnicotinonitrile
CID 856282
2-amino-4-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile
CID 1132555
11-(3,4-Dimethoxyphenyl)benzo[c]phenanthridin-6-amine
CID 11248644
11-(1,3-Benzodioxol-5-yl)benzo[c]phenanthridin-6-amine
CID 11282700
(11R)-11-(3,4,5-trimethoxyphenyl)-11,12-dihydrobenzo[c]phenanthridin-6-amine
CID 44400077

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (CID 856307) is 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCc1ccccc1-2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The InChIKey is WQMGKVCBGMZBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c22-10-16-19(13-6-8-17-18(9-13)26-11-25-17)15-7-5-12-3-1-2-4-14(12)20(15)24-21(16)23/h1-4,6,8-9H,5,7,11H2,(H2,23,24).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 856307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).