ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate

C16H18N2O7 — CID 14936001

IUPACethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate
SMILES[H]/N=C(\OCC)C(C(=O)OCC)C1CC(=O)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N2O7/c1-3-23-15(17)14(16(20)24-4-2)11-8-13(19)25-12-6-5-9(18(21)22)7-10(11)12/h5-7,11,14,17H,3-4,8H2,1-2H3/b17-15-
InChIKeyJKGALSPYOCOBNG-ICFOKQHNSA-N
MW350.33 g/mol
LogP2.18
Rot. Bonds6

About ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate

ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate (PubChem CID 14936001) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate
PubChem CID14936001
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Nameethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate
SMILES[H]/N=C(\OCC)C(C(=O)OCC)C1CC(=O)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N2O7/c1-3-23-15(17)14(16(20)24-4-2)11-8-13(19)25-12-6-5-9(18(21)22)7-10(11)12/h5-7,11,14,17H,3-4,8H2,1-2H3/b17-15-
InChIKeyJKGALSPYOCOBNG-ICFOKQHNSA-N
XLogP2.18
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate
CID 14936007
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CID 132511075
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
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ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
CID 70529718
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CID 69497347
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
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CID 174738528
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
CID 171867064
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate?
The IUPAC name of ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate (CID 14936001) is ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate?
The canonical SMILES for ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate is [H]/N=C(\OCC)C(C(=O)OCC)C1CC(=O)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate?
The InChIKey is JKGALSPYOCOBNG-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-3-23-15(17)14(16(20)24-4-2)11-8-13(19)25-12-6-5-9(18(21)22)7-10(11)12/h5-7,11,14,17H,3-4,8H2,1-2H3/b17-15-.
What are the key properties of ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate?
ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate has a molecular weight of 350.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate is sourced from PubChem (CID 14936001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).