benzyl 3-nitropyridine-2-carboxylate

C13H10N2O4 — CID 19034701

IUPACbenzyl 3-nitropyridine-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c16-13(19-9-10-5-2-1-3-6-10)12-11(15(17)18)7-4-8-14-12/h1-8H,9H2
InChIKeyXABIWBIWOGJDTH-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.35
Rot. Bonds4

About benzyl 3-nitropyridine-2-carboxylate

benzyl 3-nitropyridine-2-carboxylate (PubChem CID 19034701) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is benzyl 3-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-nitropyridine-2-carboxylate
PubChem CID19034701
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Namebenzyl 3-nitropyridine-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c16-13(19-9-10-5-2-1-3-6-10)12-11(15(17)18)7-4-8-14-12/h1-8H,9H2
InChIKeyXABIWBIWOGJDTH-UHFFFAOYSA-N
XLogP2.35
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.35
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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Related Compounds

1-(3-nitro-2-pyridinyl)-2-phenylethanone
CID 19034910
chloro 3-nitropyridine-2-carboxylate
CID 174298858
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
benzyl 5-(4-hydroxyphenyl)-1-(3-nitro-2-pyridinyl)pyrrole-3-carboxylate
CID 57032950
3-nitro-N-phenylmethoxypyridin-2-amine
CID 9108958
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
3-nitro-2-phenylmethoxybenzamide
CID 18551383
3-nitro-2-prop-1-en-2-ylpyridine
CID 170548751
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064

Frequently Asked Questions

What is the IUPAC name of benzyl 3-nitropyridine-2-carboxylate?
The IUPAC name of benzyl 3-nitropyridine-2-carboxylate (CID 19034701) is benzyl 3-nitropyridine-2-carboxylate.
What is the SMILES notation for benzyl 3-nitropyridine-2-carboxylate?
The canonical SMILES for benzyl 3-nitropyridine-2-carboxylate is O=C(OCc1ccccc1)c1ncccc1[N+](=O)[O-].
What is the InChIKey of benzyl 3-nitropyridine-2-carboxylate?
The InChIKey is XABIWBIWOGJDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(19-9-10-5-2-1-3-6-10)12-11(15(17)18)7-4-8-14-12/h1-8H,9H2.
What are the key properties of benzyl 3-nitropyridine-2-carboxylate?
benzyl 3-nitropyridine-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-nitropyridine-2-carboxylate is sourced from PubChem (CID 19034701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).