methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate

C14H17NO5S — CID 107777796

IUPACmethyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17NO5S/c1-20-13(16)8-14(6-7-14)10-21(19)9-11-4-2-3-5-12(11)15(17)18/h2-5H,6-10H2,1H3
InChIKeyRICHAEORWITUQR-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.19
Rot. Bonds7

About methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate (PubChem CID 107777796) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
PubChem CID107777796
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17NO5S/c1-20-13(16)8-14(6-7-14)10-21(19)9-11-4-2-3-5-12(11)15(17)18/h2-5H,6-10H2,1H3
InChIKeyRICHAEORWITUQR-UHFFFAOYSA-N
XLogP2.19
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.19
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

methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777825
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777949
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl 2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777810
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
methyl 2-[1-(2-methylpropylsulfinylmethyl)cyclopropyl]acetate
CID 107777928
methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate
CID 125420435
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
sodium (2-nitrophenyl)methanesulfinate
CID 165455287
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate (CID 107777796) is methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The InChIKey is RICHAEORWITUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-20-13(16)8-14(6-7-14)10-21(19)9-11-4-2-3-5-12(11)15(17)18/h2-5H,6-10H2,1H3.
What are the key properties of methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate has a molecular weight of 311.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).