methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

C13H16N2O5S — CID 107777647

IUPACmethyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C13H16N2O5S/c1-20-12(17)5-13(2-3-13)8-21-7-11(16)10-4-9(6-14-10)15(18)19/h4,6,14H,2-3,5,7-8H2,1H3
InChIKeyDZRRVKPRQFBVIB-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.18
Rot. Bonds8

About methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777647) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777647
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C13H16N2O5S/c1-20-12(17)5-13(2-3-13)8-21-7-11(16)10-4-9(6-14-10)15(18)19/h4,6,14H,2-3,5,7-8H2,1H3
InChIKeyDZRRVKPRQFBVIB-UHFFFAOYSA-N
XLogP2.18
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
CID 114234114
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776954
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 81103306
methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777661
2-(2-methoxyphenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61290360
methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
CID 79765325
2-(2-methylfuran-3-yl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 114000873
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (CID 107777647) is methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.
What is the InChIKey of methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is DZRRVKPRQFBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-12(17)5-13(2-3-13)8-21-7-11(16)10-4-9(6-14-10)15(18)19/h4,6,14H,2-3,5,7-8H2,1H3.
What are the key properties of methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 312.35 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).