ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate

C7H12N2O5 — CID 53359295

IUPACethyl 3-(ethylamino)-2-nitro-3-oxopropanoate
SMILESCCNC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C7H12N2O5/c1-3-8-6(10)5(9(12)13)7(11)14-4-2/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyACFGAUQPEOHNPX-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.67
Rot. Bonds5

About ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate

ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate (PubChem CID 53359295) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(ethylamino)-2-nitro-3-oxopropanoate
PubChem CID53359295
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Nameethyl 3-(ethylamino)-2-nitro-3-oxopropanoate
SMILESCCNC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C7H12N2O5/c1-3-8-6(10)5(9(12)13)7(11)14-4-2/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyACFGAUQPEOHNPX-UHFFFAOYSA-N
XLogP-0.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate
CID 18683724
1-O-ethyl 3-O-ethynyl 2-nitropropanedioate
CID 140966174
ethyl 2-nitramidopropanoate
CID 131858521
2-amino-N,N'-diethylpropanediamide
CID 88901749
ethyl 4-methyl-2-nitropent-4-enoate
CID 13331830
ethyl (2R)-3-(ethylamino)-2-methyl-3-sulfanylidenepropanoate
CID 97178563
azane;ethyl N-ethylcarbamate
CID 88547448
methyl (2S)-2-nitro-3-oxobutanoate
CID 99640380
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate
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(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate
CID 139074128

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate?
The IUPAC name of ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate (CID 53359295) is ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate is CCNC(=O)C(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate?
The InChIKey is ACFGAUQPEOHNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5/c1-3-8-6(10)5(9(12)13)7(11)14-4-2/h5H,3-4H2,1-2H3,(H,8,10).
What are the key properties of ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate?
ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate has a molecular weight of 204.18 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate is sourced from PubChem (CID 53359295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).