methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate

C11H11N3O4 — CID 134634124

IUPACmethyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1CN
InChIInChI=1S/C11H11N3O4/c1-18-11(15)4-7-2-9(6-13)10(14(16)17)3-8(7)5-12/h2-3H,4-5,12H2,1H3
InChIKeyDZFQGFWFFRZXRJ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate

methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate (PubChem CID 134634124) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
PubChem CID134634124
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Namemethyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1CN
InChIInChI=1S/C11H11N3O4/c1-18-11(15)4-7-2-9(6-13)10(14(16)17)3-8(7)5-12/h2-3H,4-5,12H2,1H3
InChIKeyDZFQGFWFFRZXRJ-UHFFFAOYSA-N
XLogP0.64
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.64
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

methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate (CID 134634124) is methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate is COC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1CN.
What is the InChIKey of methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate?
The InChIKey is DZFQGFWFFRZXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-11(15)4-7-2-9(6-13)10(14(16)17)3-8(7)5-12/h2-3H,4-5,12H2,1H3.
What are the key properties of methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate?
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate has a molecular weight of 249.23 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate is sourced from PubChem (CID 134634124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).