methyl (2-nitro-3-pyridinyl) carbonate

C7H6N2O5 — CID 45116378

IUPACmethyl (2-nitro-3-pyridinyl) carbonate
SMILESCOC(=O)Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c1-13-7(10)14-5-3-2-4-8-6(5)9(11)12/h2-4H,1H3
InChIKeyPPTYTAHMWXEWNY-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.13
Rot. Bonds2

About methyl (2-nitro-3-pyridinyl) carbonate

methyl (2-nitro-3-pyridinyl) carbonate (PubChem CID 45116378) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is methyl (2-nitro-3-pyridinyl) carbonate.

Molecular Properties

Compound Namemethyl (2-nitro-3-pyridinyl) carbonate
PubChem CID45116378
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Namemethyl (2-nitro-3-pyridinyl) carbonate
SMILESCOC(=O)Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c1-13-7(10)14-5-3-2-4-8-6(5)9(11)12/h2-4H,1H3
InChIKeyPPTYTAHMWXEWNY-UHFFFAOYSA-N
XLogP1.13
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 51.13
H-Bond Donors ≤ 50
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

(2-nitro-3-pyridinyl) N-methylcarbamate
CID 45116340
3-methoxy-2-nitropyridine
CID 556063
(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate
CID 116799080
2-[(2-nitro-3-pyridinyl)oxy]-N-phenylpropanamide
CID 18077545
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
CID 126825968
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate
CID 77074652
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
N-(4-chlorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 42974844
2-[(2-nitro-3-pyridinyl)oxy]butanehydrazide
CID 55213215
N-[(4-methoxyphenyl)methyl]-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 18077542
N-(2-methylsulfanylphenyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 42896008

Frequently Asked Questions

What is the IUPAC name of methyl (2-nitro-3-pyridinyl) carbonate?
The IUPAC name of methyl (2-nitro-3-pyridinyl) carbonate (CID 45116378) is methyl (2-nitro-3-pyridinyl) carbonate.
What is the SMILES notation for methyl (2-nitro-3-pyridinyl) carbonate?
The canonical SMILES for methyl (2-nitro-3-pyridinyl) carbonate is COC(=O)Oc1cccnc1[N+](=O)[O-].
What is the InChIKey of methyl (2-nitro-3-pyridinyl) carbonate?
The InChIKey is PPTYTAHMWXEWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c1-13-7(10)14-5-3-2-4-8-6(5)9(11)12/h2-4H,1H3.
What are the key properties of methyl (2-nitro-3-pyridinyl) carbonate?
methyl (2-nitro-3-pyridinyl) carbonate has a molecular weight of 198.13 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2-nitro-3-pyridinyl) carbonate is sourced from PubChem (CID 45116378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).