methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate

C16H18N2O6 — CID 46834214

IUPACmethyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C16H18N2O6/c1-9(19)7-8-11(18(21)22)13-10-5-3-4-6-12(10)24-15(17)14(13)16(20)23-2/h3-6,11,13H,7-8,17H2,1-2H3/t11-,13+/m1/s1
InChIKeyRQEFBQOUKRPMGL-YPMHNXCESA-N
MW334.33 g/mol
LogP1.52
Rot. Bonds6

About methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate

methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate (PubChem CID 46834214) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
PubChem CID46834214
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namemethyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C16H18N2O6/c1-9(19)7-8-11(18(21)22)13-10-5-3-4-6-12(10)24-15(17)14(13)16(20)23-2/h3-6,11,13H,7-8,17H2,1-2H3/t11-,13+/m1/s1
InChIKeyRQEFBQOUKRPMGL-YPMHNXCESA-N
XLogP1.52
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate (CID 46834214) is methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate is COC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@@H](CCC(C)=O)[N+](=O)[O-].
What is the InChIKey of methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
The InChIKey is RQEFBQOUKRPMGL-YPMHNXCESA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9(19)7-8-11(18(21)22)13-10-5-3-4-6-12(10)24-15(17)14(13)16(20)23-2/h3-6,11,13H,7-8,17H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate is sourced from PubChem (CID 46834214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).