methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate

C10H9N3O4 — CID 171013547

IUPACmethyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(N)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H9N3O4/c1-17-10(14)4-6-2-8(12)9(13(15)16)3-7(6)5-11/h2-3H,4,12H2,1H3
InChIKeyXRJBZERWHSFWIS-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.76
Rot. Bonds3

About methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate

methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate (PubChem CID 171013547) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
PubChem CID171013547
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Namemethyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(N)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H9N3O4/c1-17-10(14)4-6-2-8(12)9(13(15)16)3-7(6)5-11/h2-3H,4,12H2,1H3
InChIKeyXRJBZERWHSFWIS-UHFFFAOYSA-N
XLogP0.76
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
methyl 2-(3-amino-5-cyano-4-nitrophenyl)acetate
CID 171012954
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
methyl 2-(5-amino-2-methyl-3-nitrophenyl)acetate
CID 171030734
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
CID 170470073
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate?
The IUPAC name of methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate (CID 171013547) is methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate is COC(=O)Cc1cc(N)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate?
The InChIKey is XRJBZERWHSFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-17-10(14)4-6-2-8(12)9(13(15)16)3-7(6)5-11/h2-3H,4,12H2,1H3.
What are the key properties of methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate?
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate has a molecular weight of 235.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate is sourced from PubChem (CID 171013547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).