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

C18H20ClN5 — CID 66981028

IUPAC6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile
SMILESCCNc1nc2cc(Cl)c(C#CCCCC#N)cc2nc1NCC
InChIInChI=1S/C18H20ClN5/c1-3-21-17-18(22-4-2)24-16-12-14(19)13(11-15(16)23-17)9-7-5-6-8-10-20/h11-12H,3-6,8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLQDXRQFKYROSJR-UHFFFAOYSA-N
MW341.85 g/mol
LogP4.19
Rot. Bonds6

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

6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile (PubChem CID 66981028) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile.

Molecular Properties

Compound Name6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile
PubChem CID66981028
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile
SMILESCCNc1nc2cc(Cl)c(C#CCCCC#N)cc2nc1NCC
InChIInChI=1S/C18H20ClN5/c1-3-21-17-18(22-4-2)24-16-12-14(19)13(11-15(16)23-17)9-7-5-6-8-10-20/h11-12H,3-6,8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLQDXRQFKYROSJR-UHFFFAOYSA-N
XLogP4.19
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 54.19
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 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile?
The IUPAC name of 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile (CID 66981028) is 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile.
What is the SMILES notation for 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile?
The canonical SMILES for 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile is CCNc1nc2cc(Cl)c(C#CCCCC#N)cc2nc1NCC.
What is the InChIKey of 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile?
The InChIKey is LQDXRQFKYROSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-3-21-17-18(22-4-2)24-16-12-14(19)13(11-15(16)23-17)9-7-5-6-8-10-20/h11-12H,3-6,8H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile?
6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile has a molecular weight of 341.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile is sourced from PubChem (CID 66981028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).