3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one

C18H13N5O4 — CID 24851274

IUPAC3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
SMILESCc1nc2ccccc2n(Cc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1=O
InChIInChI=1S/C18H13N5O4/c1-11-18(24)22(15-8-3-2-7-14(15)19-11)10-16-20-21-17(27-16)12-5-4-6-13(9-12)23(25)26/h2-9H,10H2,1H3
InChIKeyYNBZXSBNWIVWJO-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.71
Rot. Bonds4

About 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one

3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one (PubChem CID 24851274) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
PubChem CID24851274
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
SMILESCc1nc2ccccc2n(Cc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1=O
InChIInChI=1S/C18H13N5O4/c1-11-18(24)22(15-8-3-2-7-14(15)19-11)10-16-20-21-17(27-16)12-5-4-6-13(9-12)23(25)26/h2-9H,10H2,1H3
InChIKeyYNBZXSBNWIVWJO-UHFFFAOYSA-N
XLogP2.71
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
CID 24851337
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione
CID 21074013
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
3-(3-nitrophenyl)-1-prop-2-enylquinoxalin-2-one
CID 129286517
cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
CID 9243501
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
1-benzyl-3-methylquinoxalin-2-one
CID 139051924
1-[(4-bromothiophen-2-yl)methyl]-3-methylquinoxalin-2-one
CID 62375019
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one?
The IUPAC name of 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one (CID 24851274) is 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one.
What is the SMILES notation for 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one?
The canonical SMILES for 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one is Cc1nc2ccccc2n(Cc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1=O.
What is the InChIKey of 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one?
The InChIKey is YNBZXSBNWIVWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-11-18(24)22(15-8-3-2-7-14(15)19-11)10-16-20-21-17(27-16)12-5-4-6-13(9-12)23(25)26/h2-9H,10H2,1H3.
What are the key properties of 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one?
3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one has a molecular weight of 363.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one is sourced from PubChem (CID 24851274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).