7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline

C16H10ClF2N5 — CID 58368444

IUPAC7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline
SMILESCC(N=[N+]=[N-])c1cc(Cl)c2ccnnc2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H10ClF2N5/c1-8(22-24-20)13-7-14(17)12-2-3-21-23-16(12)15(13)9-4-10(18)6-11(19)5-9/h2-8H,1H3
InChIKeyYLTOFCOQNVUXEU-UHFFFAOYSA-N
MW345.74 g/mol
LogP5.60
Rot. Bonds3

About 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline

7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline (PubChem CID 58368444) has the molecular formula C16H10ClF2N5 and a molecular weight of 345.74 g/mol. Its IUPAC name is 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline.

Molecular Properties

Compound Name7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline
PubChem CID58368444
Molecular FormulaC16H10ClF2N5
Molecular Weight345.74 g/mol
Exact Mass345.06
IUPAC Name7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline
SMILESCC(N=[N+]=[N-])c1cc(Cl)c2ccnnc2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H10ClF2N5/c1-8(22-24-20)13-7-14(17)12-2-3-21-23-16(12)15(13)9-4-10(18)6-11(19)5-9/h2-8H,1H3
InChIKeyYLTOFCOQNVUXEU-UHFFFAOYSA-N
XLogP5.60
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.74
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline?
The IUPAC name of 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline (CID 58368444) is 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline.
What is the SMILES notation for 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline?
The canonical SMILES for 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline is CC(N=[N+]=[N-])c1cc(Cl)c2ccnnc2c1-c1cc(F)cc(F)c1.
What is the InChIKey of 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline?
The InChIKey is YLTOFCOQNVUXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N5/c1-8(22-24-20)13-7-14(17)12-2-3-21-23-16(12)15(13)9-4-10(18)6-11(19)5-9/h2-8H,1H3.
What are the key properties of 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline?
7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline has a molecular weight of 345.74 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-azidoethyl)-5-chloro-8-(3,5-difluorophenyl)cinnoline is sourced from PubChem (CID 58368444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).