pyridin-3-yl 4-nitrobenzoate

C12H8N2O4 — CID 4675514

IUPACpyridin-3-yl 4-nitrobenzoate
SMILESO=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O4/c15-12(18-11-2-1-7-13-8-11)9-3-5-10(6-4-9)14(16)17/h1-8H
InChIKeyAMCMUNXZTQTJAJ-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.21
Rot. Bonds3

About pyridin-3-yl 4-nitrobenzoate

pyridin-3-yl 4-nitrobenzoate (PubChem CID 4675514) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is pyridin-3-yl 4-nitrobenzoate.

Molecular Properties

Compound Namepyridin-3-yl 4-nitrobenzoate
PubChem CID4675514
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Namepyridin-3-yl 4-nitrobenzoate
SMILESO=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O4/c15-12(18-11-2-1-7-13-8-11)9-3-5-10(6-4-9)14(16)17/h1-8H
InChIKeyAMCMUNXZTQTJAJ-UHFFFAOYSA-N
XLogP2.21
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-nitrobenzoate?
The IUPAC name of pyridin-3-yl 4-nitrobenzoate (CID 4675514) is pyridin-3-yl 4-nitrobenzoate.
What is the SMILES notation for pyridin-3-yl 4-nitrobenzoate?
The canonical SMILES for pyridin-3-yl 4-nitrobenzoate is O=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of pyridin-3-yl 4-nitrobenzoate?
The InChIKey is AMCMUNXZTQTJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-12(18-11-2-1-7-13-8-11)9-3-5-10(6-4-9)14(16)17/h1-8H.
What are the key properties of pyridin-3-yl 4-nitrobenzoate?
pyridin-3-yl 4-nitrobenzoate has a molecular weight of 244.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-nitrobenzoate is sourced from PubChem (CID 4675514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).