methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate

C15H16N2O6 — CID 72701529

IUPACmethyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N([C@@H](C)C(=O)OC)C1
InChIInChI=1S/C15H16N2O6/c1-9(14(18)22-2)16-8-11(15(19)23-3)6-10-7-12(17(20)21)4-5-13(10)16/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyPXRFCSUQCMRZSM-VIFPVBQESA-N
MW320.30 g/mol
LogP1.53
Rot. Bonds4

About methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate

methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate (PubChem CID 72701529) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate
PubChem CID72701529
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namemethyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N([C@@H](C)C(=O)OC)C1
InChIInChI=1S/C15H16N2O6/c1-9(14(18)22-2)16-8-11(15(19)23-3)6-10-7-12(17(20)21)4-5-13(10)16/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyPXRFCSUQCMRZSM-VIFPVBQESA-N
XLogP1.53
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate (CID 72701529) is methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate is COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N([C@@H](C)C(=O)OC)C1.
What is the InChIKey of methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate?
The InChIKey is PXRFCSUQCMRZSM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16N2O6/c1-9(14(18)22-2)16-8-11(15(19)23-3)6-10-7-12(17(20)21)4-5-13(10)16/h4-7,9H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate?
methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 72701529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).