methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

C13H15BrN2O4S — CID 107776853

IUPACmethyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncc([N+](=O)[O-])c(C)c2Br)CC1
InChIInChI=1S/C13H15BrN2O4S/c1-8-9(16(18)19)6-15-12(11(8)14)21-7-13(3-4-13)5-10(17)20-2/h6H,3-5,7H2,1-2H3
InChIKeyXXNKKJXKHHOYNZ-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.50
Rot. Bonds6

About methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776853) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776853
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Namemethyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ncc([N+](=O)[O-])c(C)c2Br)CC1
InChIInChI=1S/C13H15BrN2O4S/c1-8-9(16(18)19)6-15-12(11(8)14)21-7-13(3-4-13)5-10(17)20-2/h6H,3-5,7H2,1-2H3
InChIKeyXXNKKJXKHHOYNZ-UHFFFAOYSA-N
XLogP3.50
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.50
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

methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114071822
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
methyl 2-[1-[(4-bromo-5-fluoro-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776916
methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000327
5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777172
methyl 2-[1-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107775138
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776853) is methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ncc([N+](=O)[O-])c(C)c2Br)CC1.
What is the InChIKey of methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is XXNKKJXKHHOYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-8-9(16(18)19)6-15-12(11(8)14)21-7-13(3-4-13)5-10(17)20-2/h6H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 375.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).