ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate

C12H13N3O4 — CID 134654943

IUPACethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(CN)c1C#N
InChIInChI=1S/C12H13N3O4/c1-2-19-12(16)5-8-3-10(15(17)18)4-9(6-13)11(8)7-14/h3-4H,2,5-6,13H2,1H3
InChIKeyDVNILIHAXKGBEV-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.03
Rot. Bonds5

About ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate

ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate (PubChem CID 134654943) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
PubChem CID134654943
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nameethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(CN)c1C#N
InChIInChI=1S/C12H13N3O4/c1-2-19-12(16)5-8-3-10(15(17)18)4-9(6-13)11(8)7-14/h3-4H,2,5-6,13H2,1H3
InChIKeyDVNILIHAXKGBEV-UHFFFAOYSA-N
XLogP1.03
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
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

ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654029
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
CID 171018119
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate (CID 134654943) is ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])cc(CN)c1C#N.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate?
The InChIKey is DVNILIHAXKGBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-19-12(16)5-8-3-10(15(17)18)4-9(6-13)11(8)7-14/h3-4H,2,5-6,13H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate?
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate has a molecular weight of 263.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate is sourced from PubChem (CID 134654943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).