pyridin-4-ylmethyl 4-amino-3-nitrobenzoate

C13H11N3O4 — CID 4840215

IUPACpyridin-4-ylmethyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c14-11-2-1-10(7-12(11)16(18)19)13(17)20-8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyBXPZQYNMLHPPSU-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.93
Rot. Bonds4

About pyridin-4-ylmethyl 4-amino-3-nitrobenzoate

pyridin-4-ylmethyl 4-amino-3-nitrobenzoate (PubChem CID 4840215) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is pyridin-4-ylmethyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 4-amino-3-nitrobenzoate
PubChem CID4840215
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Namepyridin-4-ylmethyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c14-11-2-1-10(7-12(11)16(18)19)13(17)20-8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyBXPZQYNMLHPPSU-UHFFFAOYSA-N
XLogP1.93
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.93
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

Ethyl 4-[(3-nitropyridin-2-yl)amino]benzoate
CID 3097921
Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
CID 47522
3-Nitro-4-[(3-pyridinylmethyl)amino]benzoic acid
CID 2892631
3-[(3-Nitropyridin-4-yl)amino]benzoic acid
CID 2944992
Methyl 4-[(1-oxidoisonicotinoyl)amino]benzoate
CID 786467
Tcmdc-123821
CID 279858
[2-(4-Nitrophenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 787384
Ethyl 4-(pyridin-3-ylmethylamino)benzoate
CID 279863
N'-{[(4-nitrophenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9567201
(4-Nitrophenyl)methyl pyridine-2-carboxylate
CID 501281
3-Nitrobenzyl isonicotinate
CID 891358
3-Nitrobenzyl nicotinate
CID 891433

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 4-amino-3-nitrobenzoate?
The IUPAC name of pyridin-4-ylmethyl 4-amino-3-nitrobenzoate (CID 4840215) is pyridin-4-ylmethyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for pyridin-4-ylmethyl 4-amino-3-nitrobenzoate?
The canonical SMILES for pyridin-4-ylmethyl 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCc2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of pyridin-4-ylmethyl 4-amino-3-nitrobenzoate?
The InChIKey is BXPZQYNMLHPPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-11-2-1-10(7-12(11)16(18)19)13(17)20-8-9-3-5-15-6-4-9/h1-7H,8,14H2.
What are the key properties of pyridin-4-ylmethyl 4-amino-3-nitrobenzoate?
pyridin-4-ylmethyl 4-amino-3-nitrobenzoate has a molecular weight of 273.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 4840215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).