ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate

C17H10N6O2 — CID 139226854

IUPACethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C=CC(C#N)=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H10N6O2/c1-2-25-15(24)13-7-23-4-3-12(6-18)5-14(23)17(10-21,11-22)16(13,8-19)9-20/h3-5,7,14H,2H2,1H3
InChIKeyFYSRCGWQBPLMFM-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.16
Rot. Bonds2

About ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate

ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate (PubChem CID 139226854) has the molecular formula C17H10N6O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate
PubChem CID139226854
Molecular FormulaC17H10N6O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Nameethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C=CC(C#N)=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H10N6O2/c1-2-25-15(24)13-7-23-4-3-12(6-18)5-14(23)17(10-21,11-22)16(13,8-19)9-20/h3-5,7,14H,2H2,1H3
InChIKeyFYSRCGWQBPLMFM-UHFFFAOYSA-N
XLogP1.16
TPSA148.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate
CID 139226824
3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
CID 139226833
ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate
CID 132538193
diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate
CID 175138391
diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 51443837
ethyl 2-cyano-4-methyl-2H-pyridine-1-carboxylate
CID 13397705
ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate
CID 14397938
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 1-acetyl-4,4-diethylpyridine-3-carboxylate
CID 101480750
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate?
The IUPAC name of ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate (CID 139226854) is ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate?
The canonical SMILES for ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate is CCOC(=O)C1=CN2C=CC(C#N)=CC2C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate?
The InChIKey is FYSRCGWQBPLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6O2/c1-2-25-15(24)13-7-23-4-3-12(6-18)5-14(23)17(10-21,11-22)16(13,8-19)9-20/h3-5,7,14H,2H2,1H3.
What are the key properties of ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate?
ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate is sourced from PubChem (CID 139226854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).