methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate

C12H15N3O4 — CID 170328641

IUPACmethyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(N)c([N+](=O)[O-])c2CC[C@@H]1C
InChIInChI=1S/C12H15N3O4/c1-7-3-4-8-10(14(7)12(16)19-2)6-5-9(13)11(8)15(17)18/h5-7H,3-4,13H2,1-2H3/t7-/m0/s1
InChIKeyKQUJEDHUXDIWGR-ZETCQYMHSA-N
MW265.27 g/mol
LogP2.08
Rot. Bonds1

About methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 170328641) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID170328641
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Namemethyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(N)c([N+](=O)[O-])c2CC[C@@H]1C
InChIInChI=1S/C12H15N3O4/c1-7-3-4-8-10(14(7)12(16)19-2)6-5-9(13)11(8)15(17)18/h5-7H,3-4,13H2,1-2H3/t7-/m0/s1
InChIKeyKQUJEDHUXDIWGR-ZETCQYMHSA-N
XLogP2.08
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142545515
methyl (2S)-6-[[(1S,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 175962164
methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138472749
(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472677
methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479386
methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479538
methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 158473214
(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472538
3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid
CID 138472564
methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163776662
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142546127

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 170328641) is methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(N)c([N+](=O)[O-])c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KQUJEDHUXDIWGR-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7-3-4-8-10(14(7)12(16)19-2)6-5-9(13)11(8)15(17)18/h5-7H,3-4,13H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 170328641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).