2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile

C20H20N2O4 — CID 162869380

IUPAC2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile
SMILESCOc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1CC#N
InChIInChI=1S/C20H20N2O4/c1-25-17-10-13-12(9-15(17)23)7-14-18-11(3-5-22(14)6-4-21)8-16(24)20(26-2)19(13)18/h8-10,14,23-24H,3,5-7H2,1-2H3
InChIKeyGITOUTAPMZCUDL-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.76
Rot. Bonds3

About 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile

2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile (PubChem CID 162869380) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile
PubChem CID162869380
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile
SMILESCOc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1CC#N
InChIInChI=1S/C20H20N2O4/c1-25-17-10-13-12(9-15(17)23)7-14-18-11(3-5-22(14)6-4-21)8-16(24)20(26-2)19(13)18/h8-10,14,23-24H,3,5-7H2,1-2H3
InChIKeyGITOUTAPMZCUDL-UHFFFAOYSA-N
XLogP2.76
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 162984652
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 6928511
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 4621313
(18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-13-yl)methanol
CID 163128213
3-(aminomethyl)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
CID 166711522
8-(aminomethyl)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
CID 156824559
1,10-dimethoxy-2,6,9-trimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21028248
(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
CID 40580557
methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 162401837
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,11-diol
CID 162984723

Frequently Asked Questions

What is the IUPAC name of 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile?
The IUPAC name of 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile (CID 162869380) is 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile.
What is the SMILES notation for 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile?
The canonical SMILES for 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile is COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1CC#N.
What is the InChIKey of 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile?
The InChIKey is GITOUTAPMZCUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-17-10-13-12(9-15(17)23)7-14-18-11(3-5-22(14)6-4-21)8-16(24)20(26-2)19(13)18/h8-10,14,23-24H,3,5-7H2,1-2H3.
What are the key properties of 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile?
2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile has a molecular weight of 352.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile is sourced from PubChem (CID 162869380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).