2,3-diisocyano-5-methyl-6-phenylpyrazine

C13H8N4 — CID 59915583

IUPAC2,3-diisocyano-5-methyl-6-phenylpyrazine
SMILES[C-]#[N+]c1nc(C)c(-c2ccccc2)nc1[N+]#[C-]
InChIInChI=1S/C13H8N4/c1-9-11(10-7-5-4-6-8-10)17-13(15-3)12(14-2)16-9/h4-8H,1H3
InChIKeyRPOUSUDJMHNLSQ-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.55
Rot. Bonds1

About 2,3-diisocyano-5-methyl-6-phenylpyrazine

2,3-diisocyano-5-methyl-6-phenylpyrazine (PubChem CID 59915583) has the molecular formula C13H8N4 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2,3-diisocyano-5-methyl-6-phenylpyrazine.

Molecular Properties

Compound Name2,3-diisocyano-5-methyl-6-phenylpyrazine
PubChem CID59915583
Molecular FormulaC13H8N4
Molecular Weight220.23 g/mol
Exact Mass220.07
IUPAC Name2,3-diisocyano-5-methyl-6-phenylpyrazine
SMILES[C-]#[N+]c1nc(C)c(-c2ccccc2)nc1[N+]#[C-]
InChIInChI=1S/C13H8N4/c1-9-11(10-7-5-4-6-8-10)17-13(15-3)12(14-2)16-9/h4-8H,1H3
InChIKeyRPOUSUDJMHNLSQ-UHFFFAOYSA-N
XLogP3.55
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-isocyano-5,6-diphenylpyrazine-2-carbonitrile
CID 140658534
3-methyl-2-phenyl-5H-pyrrolo[2,3-b]pyrazine
CID 22294675
3-amino-5-methyl-6-phenylpyrazine-2-carbonitrile
CID 20567061
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
2-[9-(3,5-dimethyl-6-phenylpyrazin-2-yl)-10,10-dimethylanthracen-9-yl]-3,5-dimethyl-6-phenylpyrazine
CID 140824122
4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 160924410
6-methoxy-3-methyl-2-phenylquinoxaline
CID 15500862
5-azido-3-methyl-2-phenylpyrazine
CID 13065047
4-methyl-2,6-diphenylpyrimidin-5-ol
CID 135012179
5-bromo-2-methyl-4-phenyl-1,3-thiazole
CID 3613557
azane;1,4-dimethyl-3-phenylisoquinoline
CID 175418789
3,4,5-trimethyl-6-phenylpyridazine
CID 169124700

Frequently Asked Questions

What is the IUPAC name of 2,3-diisocyano-5-methyl-6-phenylpyrazine?
The IUPAC name of 2,3-diisocyano-5-methyl-6-phenylpyrazine (CID 59915583) is 2,3-diisocyano-5-methyl-6-phenylpyrazine.
What is the SMILES notation for 2,3-diisocyano-5-methyl-6-phenylpyrazine?
The canonical SMILES for 2,3-diisocyano-5-methyl-6-phenylpyrazine is [C-]#[N+]c1nc(C)c(-c2ccccc2)nc1[N+]#[C-].
What is the InChIKey of 2,3-diisocyano-5-methyl-6-phenylpyrazine?
The InChIKey is RPOUSUDJMHNLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c1-9-11(10-7-5-4-6-8-10)17-13(15-3)12(14-2)16-9/h4-8H,1H3.
What are the key properties of 2,3-diisocyano-5-methyl-6-phenylpyrazine?
2,3-diisocyano-5-methyl-6-phenylpyrazine has a molecular weight of 220.23 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyano-5-methyl-6-phenylpyrazine is sourced from PubChem (CID 59915583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).