1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone

C14H17N3O4 — CID 7352928

IUPAC1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc([N+](=O)[O-])cc2N(C(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H17N3O4/c1-8-9(2)16(11(4)19)14-7-12(17(20)21)5-6-13(14)15(8)10(3)18/h5-9H,1-4H3/t8-,9+/m1/s1
InChIKeyPMTHDUKCVRFGKD-BDAKNGLRSA-N
MW291.31 g/mol
LogP2.09
Rot. Bonds1

About 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 7352928) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID7352928
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc([N+](=O)[O-])cc2N(C(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H17N3O4/c1-8-9(2)16(11(4)19)14-7-12(17(20)21)5-6-13(14)15(8)10(3)18/h5-9H,1-4H3/t8-,9+/m1/s1
InChIKeyPMTHDUKCVRFGKD-BDAKNGLRSA-N
XLogP2.09
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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Related Compounds

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(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione
CID 98392639
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
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CID 802576
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CID 600712
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
CID 12764429
1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
CID 62871209
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone (CID 7352928) is 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc([N+](=O)[O-])cc2N(C(C)=O)[C@@H](C)[C@H]1C.
What is the InChIKey of 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is PMTHDUKCVRFGKD-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-9(2)16(11(4)19)14-7-12(17(20)21)5-6-13(14)15(8)10(3)18/h5-9H,1-4H3/t8-,9+/m1/s1.
What are the key properties of 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 291.31 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 7352928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).