pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate

C14H13N3O4 — CID 46558384

IUPACpyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-15-12-6-5-10(8-13(12)17(19)20)14(18)21-9-11-4-2-3-7-16-11/h2-8,15H,9H2,1H3
InChIKeyIQDBUIWACBLXEN-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.39
Rot. Bonds5

About pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate

pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 46558384) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
PubChem CID46558384
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Namepyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-15-12-6-5-10(8-13(12)17(19)20)14(18)21-9-11-4-2-3-7-16-11/h2-8,15H,9H2,1H3
InChIKeyIQDBUIWACBLXEN-UHFFFAOYSA-N
XLogP2.39
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.39
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

phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
CID 27187833
2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate
CID 7650660
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate (CID 46558384) is pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is IQDBUIWACBLXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-15-12-6-5-10(8-13(12)17(19)20)14(18)21-9-11-4-2-3-7-16-11/h2-8,15H,9H2,1H3.
What are the key properties of pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate?
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 287.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 46558384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).