3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate

C16H14N2O4 — CID 167451133

IUPAC3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate
SMILESO=C(OCCCOC(=O)c1cccnc1)C1=CC#CCN=C1
InChIInChI=1S/C16H14N2O4/c19-15(13-5-1-2-7-17-11-13)21-9-4-10-22-16(20)14-6-3-8-18-12-14/h3,5-6,8,11-12H,4,7,9-10H2
InChIKeyNFNMIGSIZKCSDU-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.19
Rot. Bonds6

About 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate

3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate (PubChem CID 167451133) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate.

Molecular Properties

Compound Name3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate
PubChem CID167451133
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate
SMILESO=C(OCCCOC(=O)c1cccnc1)C1=CC#CCN=C1
InChIInChI=1S/C16H14N2O4/c19-15(13-5-1-2-7-17-11-13)21-9-4-10-22-16(20)14-6-3-8-18-12-14/h3,5-6,8,11-12H,4,7,9-10H2
InChIKeyNFNMIGSIZKCSDU-UHFFFAOYSA-N
XLogP1.19
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
CID 99800461
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
3-[5-methyl-5-(3-methylbutoxy)-4-oxohexanoyl]oxypropyl pyridine-3-carboxylate
CID 167090958
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
2-oxoethyl pyridine-3-carboxylate
CID 54542225
2-oxopropyl pyridine-3-carboxylate
CID 69192363
2-aminoethyl pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174924266

Frequently Asked Questions

What is the IUPAC name of 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate?
The IUPAC name of 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate (CID 167451133) is 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate.
What is the SMILES notation for 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate?
The canonical SMILES for 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate is O=C(OCCCOC(=O)c1cccnc1)C1=CC#CCN=C1.
What is the InChIKey of 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate?
The InChIKey is NFNMIGSIZKCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-15(13-5-1-2-7-17-11-13)21-9-4-10-22-16(20)14-6-3-8-18-12-14/h3,5-6,8,11-12H,4,7,9-10H2.
What are the key properties of 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate?
3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridine-3-carbonyloxy)propyl 1-azacyclohepta-1,3-dien-5-yne-3-carboxylate is sourced from PubChem (CID 167451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).