propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate

C17H13N5O2 — CID 139226824

IUPACpropan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate
SMILESCC(C)OC(=O)C1=CN2C=CC=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H13N5O2/c1-12(2)24-15(23)13-7-22-6-4-3-5-14(22)17(10-20,11-21)16(13,8-18)9-19/h3-7,12,14H,1-2H3
InChIKeyQZDYMPHJFBYTJB-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.66
Rot. Bonds2

About propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate

propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate (PubChem CID 139226824) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate
PubChem CID139226824
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Namepropan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate
SMILESCC(C)OC(=O)C1=CN2C=CC=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H13N5O2/c1-12(2)24-15(23)13-7-22-6-4-3-5-14(22)17(10-20,11-21)16(13,8-18)9-19/h3-7,12,14H,1-2H3
InChIKeyQZDYMPHJFBYTJB-UHFFFAOYSA-N
XLogP1.66
TPSA124.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
CID 139226834
ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate
CID 139226854
3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
CID 139226833
dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 102483593
propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate
CID 141444225
dipropan-2-yl bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
CID 139806757
CID 50923065
CID 50923065
dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate
CID 101137474
propan-2-yl 2-cyano-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139944683
dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate
CID 101197151
propan-2-yl 6-methylhepta-2,4-diynoate
CID 89414986
propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 141166083

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate?
The IUPAC name of propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate (CID 139226824) is propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate.
What is the SMILES notation for propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate?
The canonical SMILES for propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate is CC(C)OC(=O)C1=CN2C=CC=CC2C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate?
The InChIKey is QZDYMPHJFBYTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-12(2)24-15(23)13-7-22-6-4-3-5-14(22)17(10-20,11-21)16(13,8-18)9-19/h3-7,12,14H,1-2H3.
What are the key properties of propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate?
propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate is sourced from PubChem (CID 139226824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).