2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid

C11H12N2O7 — CID 59287794

IUPAC2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
SMILESO=C(O)CNC(=O)Oc1cccc(CCO[N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O7/c14-10(15)7-12-11(16)20-9-3-1-2-8(6-9)4-5-19-13(17)18/h1-3,6H,4-5,7H2,(H,12,16)(H,14,15)
InChIKeyRFWQXSMLPUBZHK-UHFFFAOYSA-N
MW284.22 g/mol
LogP0.61
Rot. Bonds7

About 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid

2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid (PubChem CID 59287794) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
PubChem CID59287794
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
SMILESO=C(O)CNC(=O)Oc1cccc(CCO[N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O7/c14-10(15)7-12-11(16)20-9-3-1-2-8(6-9)4-5-19-13(17)18/h1-3,6H,4-5,7H2,(H,12,16)(H,14,15)
InChIKeyRFWQXSMLPUBZHK-UHFFFAOYSA-N
XLogP0.61
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
CID 59287798
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433
(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
CID 59407386
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
2-[(3,4-difluorophenoxy)carbonylamino]acetic acid
CID 82289036
3-(3-methylphenyl)propyl nitrate
CID 145116632
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
2-[(4-bromophenoxy)carbonylamino]acetic acid
CID 82306718
phenyl N-(2-phenylethyl)carbamate
CID 12632743

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid?
The IUPAC name of 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid (CID 59287794) is 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid is O=C(O)CNC(=O)Oc1cccc(CCO[N+](=O)[O-])c1.
What is the InChIKey of 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid?
The InChIKey is RFWQXSMLPUBZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7/c14-10(15)7-12-11(16)20-9-3-1-2-8(6-9)4-5-19-13(17)18/h1-3,6H,4-5,7H2,(H,12,16)(H,14,15).
What are the key properties of 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid?
2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid has a molecular weight of 284.22 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid is sourced from PubChem (CID 59287794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).