pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

C16H16ClN3O2 — CID 7463399

IUPACpentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
SMILESCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-2-3-6-9-22-16(21)11(10-18)14-15(17)20-13-8-5-4-7-12(13)19-14/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyHRQYSRVQSYJAQM-NSHDSACASA-N
MW317.78 g/mol
LogP3.62
Rot. Bonds6

About pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate (PubChem CID 7463399) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate.

Molecular Properties

Compound Namepentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
PubChem CID7463399
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Namepentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
SMILESCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-2-3-6-9-22-16(21)11(10-18)14-15(17)20-13-8-5-4-7-12(13)19-14/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyHRQYSRVQSYJAQM-NSHDSACASA-N
XLogP3.62
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463424
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 22695986
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473
hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894937
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894933
(2S)-2-cyano-N-pentyl-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7463029
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662
2-methoxyethyl 2-[3-[bis(prop-2-enyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 660819
2-cyano-2-[3-(diethylamino)quinoxalin-2-yl]-N-hexylacetamide
CID 3295411
(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
CID 2305760

Frequently Asked Questions

What is the IUPAC name of pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The IUPAC name of pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate (CID 7463399) is pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate.
What is the SMILES notation for pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The canonical SMILES for pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate is CCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl.
What is the InChIKey of pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The InChIKey is HRQYSRVQSYJAQM-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-2-3-6-9-22-16(21)11(10-18)14-15(17)20-13-8-5-4-7-12(13)19-14/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1.
What are the key properties of pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate has a molecular weight of 317.78 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate is sourced from PubChem (CID 7463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).