5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile

C17H18ClN5 — CID 56952736

IUPAC5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile
SMILESCCNc1nc2cc(Cl)c(C#CCCC#N)cc2nc1NCC
InChIInChI=1S/C17H18ClN5/c1-3-20-16-17(21-4-2)23-15-11-13(18)12(10-14(15)22-16)8-6-5-7-9-19/h10-11H,3-5,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeySJIXZYOHBXBQEL-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.80
Rot. Bonds5

About 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile

5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile (PubChem CID 56952736) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile.

Molecular Properties

Compound Name5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile
PubChem CID56952736
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile
SMILESCCNc1nc2cc(Cl)c(C#CCCC#N)cc2nc1NCC
InChIInChI=1S/C17H18ClN5/c1-3-20-16-17(21-4-2)23-15-11-13(18)12(10-14(15)22-16)8-6-5-7-9-19/h10-11H,3-5,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeySJIXZYOHBXBQEL-UHFFFAOYSA-N
XLogP3.80
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile?
The IUPAC name of 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile (CID 56952736) is 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile.
What is the SMILES notation for 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile?
The canonical SMILES for 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile is CCNc1nc2cc(Cl)c(C#CCCC#N)cc2nc1NCC.
What is the InChIKey of 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile?
The InChIKey is SJIXZYOHBXBQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-3-20-16-17(21-4-2)23-15-11-13(18)12(10-14(15)22-16)8-6-5-7-9-19/h10-11H,3-5,7H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile?
5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile has a molecular weight of 327.82 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile is sourced from PubChem (CID 56952736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).