(3,5-dinitrophenyl)methyl pyridine-3-carboxylate

C13H9N3O6 — CID 88940674

IUPAC(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C13H9N3O6/c17-13(10-2-1-3-14-7-10)22-8-9-4-11(15(18)19)6-12(5-9)16(20)21/h1-7H,8H2
InChIKeyKKUAZTUPEQPJHT-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.26
Rot. Bonds5

About (3,5-dinitrophenyl)methyl pyridine-3-carboxylate

(3,5-dinitrophenyl)methyl pyridine-3-carboxylate (PubChem CID 88940674) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is (3,5-dinitrophenyl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
PubChem CID88940674
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C13H9N3O6/c17-13(10-2-1-3-14-7-10)22-8-9-4-11(15(18)19)6-12(5-9)16(20)21/h1-7H,8H2
InChIKeyKKUAZTUPEQPJHT-UHFFFAOYSA-N
XLogP2.26
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
CID 51031907
CID 51031907
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)methyl pyridine-3-carboxylate?
The IUPAC name of (3,5-dinitrophenyl)methyl pyridine-3-carboxylate (CID 88940674) is (3,5-dinitrophenyl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (3,5-dinitrophenyl)methyl pyridine-3-carboxylate?
The canonical SMILES for (3,5-dinitrophenyl)methyl pyridine-3-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of (3,5-dinitrophenyl)methyl pyridine-3-carboxylate?
The InChIKey is KKUAZTUPEQPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6/c17-13(10-2-1-3-14-7-10)22-8-9-4-11(15(18)19)6-12(5-9)16(20)21/h1-7H,8H2.
What are the key properties of (3,5-dinitrophenyl)methyl pyridine-3-carboxylate?
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate has a molecular weight of 303.23 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 88940674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).