(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate

C6H4ClN3O6S — CID 116799080

IUPAC(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate
SMILESO=C(NS(=O)(=O)Cl)Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN3O6S/c7-17(14,15)9-6(11)16-4-2-1-3-8-5(4)10(12)13/h1-3H,(H,9,11)
InChIKeyIBVPOOLUBSUERJ-UHFFFAOYSA-N
MW281.63 g/mol
LogP0.56
Rot. Bonds3

About (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate

(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate (PubChem CID 116799080) has the molecular formula C6H4ClN3O6S and a molecular weight of 281.63 g/mol. Its IUPAC name is (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate.

Molecular Properties

Compound Name(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate
PubChem CID116799080
Molecular FormulaC6H4ClN3O6S
Molecular Weight281.63 g/mol
Exact Mass280.95
IUPAC Name(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate
SMILESO=C(NS(=O)(=O)Cl)Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN3O6S/c7-17(14,15)9-6(11)16-4-2-1-3-8-5(4)10(12)13/h1-3H,(H,9,11)
InChIKeyIBVPOOLUBSUERJ-UHFFFAOYSA-N
XLogP0.56
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.63
LogP ≤ 50.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate?
The IUPAC name of (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate (CID 116799080) is (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate.
What is the SMILES notation for (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate?
The canonical SMILES for (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate is O=C(NS(=O)(=O)Cl)Oc1cccnc1[N+](=O)[O-].
What is the InChIKey of (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate?
The InChIKey is IBVPOOLUBSUERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O6S/c7-17(14,15)9-6(11)16-4-2-1-3-8-5(4)10(12)13/h1-3H,(H,9,11).
What are the key properties of (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate?
(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate has a molecular weight of 281.63 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate is sourced from PubChem (CID 116799080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).