2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile

C12H2ClN5O2S2 — CID 19770829

IUPAC2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1Sc2nc3cc(Cl)c([N+](=O)[O-])cc3nc2S1
InChIInChI=1S/C12H2ClN5O2S2/c13-6-1-7-8(2-9(6)18(19)20)17-11-10(16-7)21-12(22-11)5(3-14)4-15/h1-2H
InChIKeyOUFDPQVOIRTUQO-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.65
Rot. Bonds1

About 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile

2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile (PubChem CID 19770829) has the molecular formula C12H2ClN5O2S2 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile
PubChem CID19770829
Molecular FormulaC12H2ClN5O2S2
Molecular Weight347.77 g/mol
Exact Mass346.93
IUPAC Name2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1Sc2nc3cc(Cl)c([N+](=O)[O-])cc3nc2S1
InChIInChI=1S/C12H2ClN5O2S2/c13-6-1-7-8(2-9(6)18(19)20)17-11-10(16-7)21-12(22-11)5(3-14)4-15/h1-2H
InChIKeyOUFDPQVOIRTUQO-UHFFFAOYSA-N
XLogP3.65
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4-amino-7-chloro-6-nitroquinoline-3-carbonitrile
CID 174425555
6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
CID 22495791
disodium;6,7-dinitroquinoxaline-2,3-diolate
CID 172966637
6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile
CID 134910414
5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole
CID 124707006
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one
CID 171984439
(4,5-dichloro-2-nitrophenyl) thiocyanate
CID 143031888
15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine
CID 12676699
3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
6-chloro-2-iodo-5-nitro-1-benzothiophene
CID 131001336

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile?
The IUPAC name of 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile (CID 19770829) is 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile is N#CC(C#N)=C1Sc2nc3cc(Cl)c([N+](=O)[O-])cc3nc2S1.
What is the InChIKey of 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile?
The InChIKey is OUFDPQVOIRTUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2ClN5O2S2/c13-6-1-7-8(2-9(6)18(19)20)17-11-10(16-7)21-12(22-11)5(3-14)4-15/h1-2H.
What are the key properties of 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile?
2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile has a molecular weight of 347.77 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile is sourced from PubChem (CID 19770829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).