3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid

C12H14N2O7 — CID 59287668

IUPAC3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Oc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O7/c13-10(7-11(15)16)12(17)21-9-3-1-8(2-4-9)5-6-20-14(18)19/h1-4,10H,5-7,13H2,(H,15,16)
InChIKeyRGBFITANKCUHEQ-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.14
Rot. Bonds8

About 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid

3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid (PubChem CID 59287668) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
PubChem CID59287668
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Oc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O7/c13-10(7-11(15)16)12(17)21-9-3-1-8(2-4-9)5-6-20-14(18)19/h1-4,10H,5-7,13H2,(H,15,16)
InChIKeyRGBFITANKCUHEQ-UHFFFAOYSA-N
XLogP0.14
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.14
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-nitrooxyethyl)phenyl] formate
CID 141261248
2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
CID 160706746
2-(4-methylphenyl)ethyl nitrate
CID 54378614
chloromethyl 4-(2-nitrooxyethyl)benzoate
CID 178027624
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
2-(4-formylphenyl)ethyl nitrate
CID 151376768
[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
CID 159229319
3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 18330162
(2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid
CID 54225183
(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
CID 59407386
[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate
CID 89081169
2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
CID 59287794

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid (CID 59287668) is 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Oc1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid?
The InChIKey is RGBFITANKCUHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c13-10(7-11(15)16)12(17)21-9-3-1-8(2-4-9)5-6-20-14(18)19/h1-4,10H,5-7,13H2,(H,15,16).
What are the key properties of 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid?
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid has a molecular weight of 298.25 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 59287668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).