methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate

C11H18N4O6 — CID 173297225

IUPACmethyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate
SMILESCCCOCC/N=C(\C(N)=O)C(=C(N)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C11H18N4O6/c1-3-5-21-6-4-14-8(10(13)16)9(15(18)19)7(12)11(17)20-2/h3-6,12H2,1-2H3,(H2,13,16)/b9-7?,14-8-
InChIKeyKJVHSLBJAQNSPC-JIXAHBDMSA-N
MW302.29 g/mol
LogP-1.04
Rot. Bonds9

About methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate

methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate (PubChem CID 173297225) has the molecular formula C11H18N4O6 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate.

Molecular Properties

Compound Namemethyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate
PubChem CID173297225
Molecular FormulaC11H18N4O6
Molecular Weight302.29 g/mol
Exact Mass302.12
IUPAC Namemethyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate
SMILESCCCOCC/N=C(\C(N)=O)C(=C(N)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C11H18N4O6/c1-3-5-21-6-4-14-8(10(13)16)9(15(18)19)7(12)11(17)20-2/h3-6,12H2,1-2H3,(H2,13,16)/b9-7?,14-8-
InChIKeyKJVHSLBJAQNSPC-JIXAHBDMSA-N
XLogP-1.04
TPSA160.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

4-amino-2-(2-methoxyethylimino)-3-nitrohex-3-enamide
CID 173296839
N-nitro-1-propoxymethanimidic acid
CID 175684402
(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate
CID 54676506
2-[2-(2-propoxyethoxy)ethoxy]ethyl carbamate
CID 177163981
2-[2-(1-aminopropylideneamino)ethoxy]acetamide
CID 106241380
3-amino-3-propyliminopropanamide
CID 126994511
3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 138616319
2-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)guanidine
CID 110918294
1-(nitromethoxy)propane
CID 126717739
acetic acid;ethane-1,2-diol;1-propoxypropane
CID 87173369
1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]propane
CID 123279605
2-[2-(diaminomethylideneamino)ethoxy]ethyl acetate
CID 18681322

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate?
The IUPAC name of methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate (CID 173297225) is methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate.
What is the SMILES notation for methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate?
The canonical SMILES for methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate is CCCOCC/N=C(\C(N)=O)C(=C(N)C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate?
The InChIKey is KJVHSLBJAQNSPC-JIXAHBDMSA-N. The full InChI is InChI=1S/C11H18N4O6/c1-3-5-21-6-4-14-8(10(13)16)9(15(18)19)7(12)11(17)20-2/h3-6,12H2,1-2H3,(H2,13,16)/b9-7?,14-8-.
What are the key properties of methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate?
methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate has a molecular weight of 302.29 g/mol, XLogP of -1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-diamino-3-nitro-5-oxo-4-(2-propoxyethylimino)pent-2-enoate is sourced from PubChem (CID 173297225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).