2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate

C11H13N3O7 — CID 15839962

IUPAC2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C11H13N3O7/c1-8(11(15)12-6-7-20-14(18)19)21-10-5-3-2-4-9(10)13(16)17/h2-5,8H,6-7H2,1H3,(H,12,15)
InChIKeyXUZDFIPNYYTHST-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.69
Rot. Bonds8

About 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate

2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate (PubChem CID 15839962) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
PubChem CID15839962
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C11H13N3O7/c1-8(11(15)12-6-7-20-14(18)19)21-10-5-3-2-4-9(10)13(16)17/h2-5,8H,6-7H2,1H3,(H,12,15)
InChIKeyXUZDFIPNYYTHST-UHFFFAOYSA-N
XLogP0.69
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide
CID 17233381
(2R)-2-(2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 9205576
N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)propanamide
CID 4943832
N-(2-methoxyethyl)-4-[2-(2-nitrophenoxy)propanoylamino]benzamide
CID 17218280
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate?
The IUPAC name of 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate (CID 15839962) is 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate.
What is the SMILES notation for 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate?
The canonical SMILES for 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate is CC(Oc1ccccc1[N+](=O)[O-])C(=O)NCCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate?
The InChIKey is XUZDFIPNYYTHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-8(11(15)12-6-7-20-14(18)19)21-10-5-3-2-4-9(10)13(16)17/h2-5,8H,6-7H2,1H3,(H,12,15).
What are the key properties of 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate?
2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate has a molecular weight of 299.24 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate is sourced from PubChem (CID 15839962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).