5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane

C15H17ClN4O3 — CID 143480765

IUPAC5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane
SMILESC=C/C(=C\C=C(/C)Oc1ncnn2ccc(Cl)c12)[N+](=O)[O-].CC
InChIInChI=1S/C13H11ClN4O3.C2H6/c1-3-10(18(19)20)5-4-9(2)21-13-12-11(14)6-7-17(12)16-8-15-13;1-2/h3-8H,1H2,2H3;1-2H3/b9-4+,10-5+;
InChIKeyQJWKSHUFJJETBE-YNFZUOQGSA-N
MW336.78 g/mol
LogP4.04
Rot. Bonds5

About 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane

5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane (PubChem CID 143480765) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane.

Molecular Properties

Compound Name5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane
PubChem CID143480765
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane
SMILESC=C/C(=C\C=C(/C)Oc1ncnn2ccc(Cl)c12)[N+](=O)[O-].CC
InChIInChI=1S/C13H11ClN4O3.C2H6/c1-3-10(18(19)20)5-4-9(2)21-13-12-11(14)6-7-17(12)16-8-15-13;1-2/h3-8H,1H2,2H3;1-2H3/b9-4+,10-5+;
InChIKeyQJWKSHUFJJETBE-YNFZUOQGSA-N
XLogP4.04
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane?
The IUPAC name of 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane (CID 143480765) is 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane.
What is the SMILES notation for 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane?
The canonical SMILES for 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane is C=C/C(=C\C=C(/C)Oc1ncnn2ccc(Cl)c12)[N+](=O)[O-].CC.
What is the InChIKey of 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane?
The InChIKey is QJWKSHUFJJETBE-YNFZUOQGSA-N. The full InChI is InChI=1S/C13H11ClN4O3.C2H6/c1-3-10(18(19)20)5-4-9(2)21-13-12-11(14)6-7-17(12)16-8-15-13;1-2/h3-8H,1H2,2H3;1-2H3/b9-4+,10-5+;.
What are the key properties of 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane?
5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane has a molecular weight of 336.78 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxypyrrolo[2,1-f][1,2,4]triazine;ethane is sourced from PubChem (CID 143480765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).