3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one

C21H21N3O3 — CID 102261988

IUPAC3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
SMILESCCCCCn1c(=O)c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C21H21N3O3/c1-2-3-8-15-23-20-12-7-5-10-17(20)22-18(21(23)25)14-13-16-9-4-6-11-19(16)24(26)27/h4-7,9-14H,2-3,8,15H2,1H3/b14-13+
InChIKeyVQPJDSGLTHCPFA-BUHFOSPRSA-N
MW363.42 g/mol
LogP4.67
Rot. Bonds7

About 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one

3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one (PubChem CID 102261988) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
PubChem CID102261988
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
SMILESCCCCCn1c(=O)c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C21H21N3O3/c1-2-3-8-15-23-20-12-7-5-10-17(20)22-18(21(23)25)14-13-16-9-4-6-11-19(16)24(26)27/h4-7,9-14H,2-3,8,15H2,1H3/b14-13+
InChIKeyVQPJDSGLTHCPFA-BUHFOSPRSA-N
XLogP4.67
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-butyl-3-[(Z)-2-hydroxy-2-phenylethenyl]quinoxalin-2-one
CID 162414456
1-hexadecyl-3-methylquinoxalin-2-one
CID 57358117
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
3-benzoyl-1-pentylquinoxalin-2-one
CID 2016912
1-pentyl-2-(2-phenylethenyl)benzimidazole
CID 3761593
1-octadecyl-2-(2-phenylethenyl)benzimidazole
CID 4153645
3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
CID 2432558
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
3-[(E)-2-(2-methoxyphenyl)ethenyl]-1-methylquinoxalin-2-one
CID 7186381
3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2965088

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one?
The IUPAC name of 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one (CID 102261988) is 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one.
What is the SMILES notation for 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one?
The canonical SMILES for 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one is CCCCCn1c(=O)c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc21.
What is the InChIKey of 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one?
The InChIKey is VQPJDSGLTHCPFA-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-3-8-15-23-20-12-7-5-10-17(20)22-18(21(23)25)14-13-16-9-4-6-11-19(16)24(26)27/h4-7,9-14H,2-3,8,15H2,1H3/b14-13+.
What are the key properties of 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one?
3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one has a molecular weight of 363.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one is sourced from PubChem (CID 102261988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).