methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate

C10H9N3O4 — CID 134645619

IUPACmethyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CN)cc1C#N
InChIInChI=1S/C10H9N3O4/c1-17-10(14)8-3-9(13(15)16)7(5-12)2-6(8)4-11/h2-3H,5,12H2,1H3
InChIKeySUZLVKCIQRXAMK-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.71
Rot. Bonds3

About methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate

methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate (PubChem CID 134645619) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
PubChem CID134645619
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Namemethyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CN)cc1C#N
InChIInChI=1S/C10H9N3O4/c1-17-10(14)8-3-9(13(15)16)7(5-12)2-6(8)4-11/h2-3H,5,12H2,1H3
InChIKeySUZLVKCIQRXAMK-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
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-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
CID 53419569
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate?
The IUPAC name of methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate (CID 134645619) is methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate.
What is the SMILES notation for methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate?
The canonical SMILES for methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(CN)cc1C#N.
What is the InChIKey of methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate?
The InChIKey is SUZLVKCIQRXAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-17-10(14)8-3-9(13(15)16)7(5-12)2-6(8)4-11/h2-3H,5,12H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate?
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate has a molecular weight of 235.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate is sourced from PubChem (CID 134645619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).