2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide

C12H15N3O4 — CID 60889968

IUPAC2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C12H15N3O4/c1-2-5-14-12(16)8-19-11-4-3-10(15(17)18)6-9(11)7-13/h2-4,6H,1,5,7-8,13H2,(H,14,16)
InChIKeyJFQGFVQWPJPSAQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.73
Rot. Bonds7

About 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide

2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide (PubChem CID 60889968) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide
PubChem CID60889968
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C12H15N3O4/c1-2-5-14-12(16)8-19-11-4-3-10(15(17)18)6-9(11)7-13/h2-4,6H,1,5,7-8,13H2,(H,14,16)
InChIKeyJFQGFVQWPJPSAQ-UHFFFAOYSA-N
XLogP0.73
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-chloro-4-nitrophenoxy)-N-prop-2-enylacetamide
CID 3314376
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
[2-(2-chloroprop-2-enoxy)-5-nitrophenyl]methanamine
CID 60889770
N,N-dimethyl-2-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]acetamide
CID 8959522
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
N-cyclopropyl-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578073
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
N-(4-acetylphenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578425
N-(2-methoxy-5-nitrophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578310
ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 7631754
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472891

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide (CID 60889968) is 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc([N+](=O)[O-])cc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide?
The InChIKey is JFQGFVQWPJPSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-5-14-12(16)8-19-11-4-3-10(15(17)18)6-9(11)7-13/h2-4,6H,1,5,7-8,13H2,(H,14,16).
What are the key properties of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide?
2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide has a molecular weight of 265.27 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 60889968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).