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

C12H14N2O4S — CID 107777027

IUPACmethyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H14N2O4S/c1-18-11(15)6-12(4-5-12)8-19-10-3-2-9(7-13-10)14(16)17/h2-3,7H,4-6,8H2,1H3
InChIKeyOVZPIOJYKYXUSU-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.43
Rot. Bonds6

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

methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777027) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777027
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H14N2O4S/c1-18-11(15)6-12(4-5-12)8-19-10-3-2-9(7-13-10)14(16)17/h2-3,7H,4-6,8H2,1H3
InChIKeyOVZPIOJYKYXUSU-UHFFFAOYSA-N
XLogP2.43
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.43
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

6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777153
methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776954
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776853
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 107777155
methyl 2-[1-[[6-(dimethylcarbamoyl)pyridazin-3-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777050
methyl 2-[1-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776846
methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777647
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
CID 145294986
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777027) is methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is OVZPIOJYKYXUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-18-11(15)6-12(4-5-12)8-19-10-3-2-9(7-13-10)14(16)17/h2-3,7H,4-6,8H2,1H3.
What are the key properties of methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 282.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).