[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate

C11H12N2O4S2 — CID 145294986

IUPAC[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(SSc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C11H12N2O4S2/c1-8(14)17-7-11(4-5-11)19-18-10-3-2-9(6-12-10)13(15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyOWQWJGXNRQYJIL-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.83
Rot. Bonds6

About [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate

[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate (PubChem CID 145294986) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
PubChem CID145294986
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(SSc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C11H12N2O4S2/c1-8(14)17-7-11(4-5-11)19-18-10-3-2-9(6-12-10)13(15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyOWQWJGXNRQYJIL-UHFFFAOYSA-N
XLogP2.83
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate?
The IUPAC name of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate (CID 145294986) is [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate.
What is the SMILES notation for [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate?
The canonical SMILES for [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate is CC(=O)OCC1(SSc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate?
The InChIKey is OWQWJGXNRQYJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-8(14)17-7-11(4-5-11)19-18-10-3-2-9(6-12-10)13(15)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate?
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate has a molecular weight of 300.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate is sourced from PubChem (CID 145294986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).