methyl 4-(aminomethyl)-2-nitrobenzoate

C9H10N2O4 — CID 22494952

IUPACmethyl 4-(aminomethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-15-9(12)7-3-2-6(5-10)4-8(7)11(13)14/h2-4H,5,10H2,1H3
InChIKeySJZMGHPHHMQUFE-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.84
Rot. Bonds3

About methyl 4-(aminomethyl)-2-nitrobenzoate

methyl 4-(aminomethyl)-2-nitrobenzoate (PubChem CID 22494952) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-2-nitrobenzoate
PubChem CID22494952
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namemethyl 4-(aminomethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-15-9(12)7-3-2-6(5-10)4-8(7)11(13)14/h2-4H,5,10H2,1H3
InChIKeySJZMGHPHHMQUFE-UHFFFAOYSA-N
XLogP0.84
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-2-nitrobenzoate?
The IUPAC name of methyl 4-(aminomethyl)-2-nitrobenzoate (CID 22494952) is methyl 4-(aminomethyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 4-(aminomethyl)-2-nitrobenzoate?
The canonical SMILES for methyl 4-(aminomethyl)-2-nitrobenzoate is COC(=O)c1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(aminomethyl)-2-nitrobenzoate?
The InChIKey is SJZMGHPHHMQUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-15-9(12)7-3-2-6(5-10)4-8(7)11(13)14/h2-4H,5,10H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-2-nitrobenzoate?
methyl 4-(aminomethyl)-2-nitrobenzoate has a molecular weight of 210.19 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-2-nitrobenzoate is sourced from PubChem (CID 22494952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).