cyanomethyl 2-amino-3,5-dinitrobenzoate

C9H6N4O6 — CID 89332932

IUPACcyanomethyl 2-amino-3,5-dinitrobenzoate
SMILESN#CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChIInChI=1S/C9H6N4O6/c10-1-2-19-9(14)6-3-5(12(15)16)4-7(8(6)11)13(17)18/h3-4H,2,11H2
InChIKeyIXZMZXVTNBKILQ-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.77
Rot. Bonds4

About cyanomethyl 2-amino-3,5-dinitrobenzoate

cyanomethyl 2-amino-3,5-dinitrobenzoate (PubChem CID 89332932) has the molecular formula C9H6N4O6 and a molecular weight of 266.17 g/mol. Its IUPAC name is cyanomethyl 2-amino-3,5-dinitrobenzoate.

Molecular Properties

Compound Namecyanomethyl 2-amino-3,5-dinitrobenzoate
PubChem CID89332932
Molecular FormulaC9H6N4O6
Molecular Weight266.17 g/mol
Exact Mass266.03
IUPAC Namecyanomethyl 2-amino-3,5-dinitrobenzoate
SMILESN#CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChIInChI=1S/C9H6N4O6/c10-1-2-19-9(14)6-3-5(12(15)16)4-7(8(6)11)13(17)18/h3-4H,2,11H2
InChIKeyIXZMZXVTNBKILQ-UHFFFAOYSA-N
XLogP0.77
TPSA162.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

cyanomethyl 2-amino-3,5-dibromobenzoate
CID 35646034
1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone
CID 2786287
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
amino 2,4-dinitrobenzoate
CID 171789666
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-amino-3,5-dinitrobenzoate?
The IUPAC name of cyanomethyl 2-amino-3,5-dinitrobenzoate (CID 89332932) is cyanomethyl 2-amino-3,5-dinitrobenzoate.
What is the SMILES notation for cyanomethyl 2-amino-3,5-dinitrobenzoate?
The canonical SMILES for cyanomethyl 2-amino-3,5-dinitrobenzoate is N#CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N.
What is the InChIKey of cyanomethyl 2-amino-3,5-dinitrobenzoate?
The InChIKey is IXZMZXVTNBKILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O6/c10-1-2-19-9(14)6-3-5(12(15)16)4-7(8(6)11)13(17)18/h3-4H,2,11H2.
What are the key properties of cyanomethyl 2-amino-3,5-dinitrobenzoate?
cyanomethyl 2-amino-3,5-dinitrobenzoate has a molecular weight of 266.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-amino-3,5-dinitrobenzoate is sourced from PubChem (CID 89332932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).