4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane

C18H23N3O2 — CID 156828123

IUPAC4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
SMILESCC.CN1CCN(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N3O2.C2H6/c1-17-9-10-18(12-13-5-3-2-4-6-13)16-11-14(19(20)21)7-8-15(16)17;1-2/h2-8,11H,9-10,12H2,1H3;1-2H3
InChIKeyIRWDLYFMWJZJLY-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.08
Rot. Bonds3

About 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane

4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane (PubChem CID 156828123) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane.

Molecular Properties

Compound Name4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
PubChem CID156828123
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
SMILESCC.CN1CCN(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N3O2.C2H6/c1-17-9-10-18(12-13-5-3-2-4-6-13)16-11-14(19(20)21)7-8-15(16)17;1-2/h2-8,11H,9-10,12H2,1H3;1-2H3
InChIKeyIRWDLYFMWJZJLY-UHFFFAOYSA-N
XLogP4.08
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 118187430
9-benzyl-3,6-dinitrocarbazole
CID 5059102
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
1-benzyl-6-nitro-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 170748384
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
CID 7360618
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
CID 133332510
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98363939

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane?
The IUPAC name of 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane (CID 156828123) is 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane.
What is the SMILES notation for 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane?
The canonical SMILES for 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane is CC.CN1CCN(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane?
The InChIKey is IRWDLYFMWJZJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C2H6/c1-17-9-10-18(12-13-5-3-2-4-6-13)16-11-14(19(20)21)7-8-15(16)17;1-2/h2-8,11H,9-10,12H2,1H3;1-2H3.
What are the key properties of 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane?
4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane has a molecular weight of 313.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane is sourced from PubChem (CID 156828123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).