methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate

C15H13N3O7 — CID 14568475

IUPACmethyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2ccc([N+](=O)[O-])cc2C1C(C#N)C(=O)OC
InChIInChI=1S/C15H13N3O7/c1-23-14(19)9(6-16)11-8-5-7(18(21)22)3-4-10(8)25-13(17)12(11)15(20)24-2/h3-5,9,11H,17H2,1-2H3
InChIKeyJYJUDNDISYUIQQ-UHFFFAOYSA-N
MW347.28 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate

methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate (PubChem CID 14568475) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate
PubChem CID14568475
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Namemethyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2ccc([N+](=O)[O-])cc2C1C(C#N)C(=O)OC
InChIInChI=1S/C15H13N3O7/c1-23-14(19)9(6-16)11-8-5-7(18(21)22)3-4-10(8)25-13(17)12(11)15(20)24-2/h3-5,9,11H,17H2,1-2H3
InChIKeyJYJUDNDISYUIQQ-UHFFFAOYSA-N
XLogP0.73
TPSA154.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate
CID 159452842
ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
CID 3549
methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
CID 46834214
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate
CID 131976504
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate (CID 14568475) is methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)Oc2ccc([N+](=O)[O-])cc2C1C(C#N)C(=O)OC.
What is the InChIKey of methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate?
The InChIKey is JYJUDNDISYUIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O7/c1-23-14(19)9(6-16)11-8-5-7(18(21)22)3-4-10(8)25-13(17)12(11)15(20)24-2/h3-5,9,11H,17H2,1-2H3.
What are the key properties of methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate?
methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate has a molecular weight of 347.28 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate is sourced from PubChem (CID 14568475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).