(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C18H20ClNO7 — CID 11915335

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCc2cc(Cl)cc3c2OCOC3)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C18H20ClNO7/c1-10-2-16(21)14(15(10)6-20(23)24)5-17(22)26-8-12-4-13(19)3-11-7-25-9-27-18(11)12/h3-4,10,14-15H,2,5-9H2,1H3/t10-,14-,15+/m0/s1
InChIKeyLWJKJWLYLKJRGX-NZVBXONLSA-N
MW397.81 g/mol
LogP2.76
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915335) has the molecular formula C18H20ClNO7 and a molecular weight of 397.81 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915335
Molecular FormulaC18H20ClNO7
Molecular Weight397.81 g/mol
Exact Mass397.09
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCc2cc(Cl)cc3c2OCOC3)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C18H20ClNO7/c1-10-2-16(21)14(15(10)6-20(23)24)5-17(22)26-8-12-4-13(19)3-11-7-25-9-27-18(11)12/h3-4,10,14-15H,2,5-9H2,1H3/t10-,14-,15+/m0/s1
InChIKeyLWJKJWLYLKJRGX-NZVBXONLSA-N
XLogP2.76
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773700
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915289
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174462
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915273
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923768
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
CID 8918336
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276494
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923774

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915335) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@H]1CC(=O)[C@@H](CC(=O)OCc2cc(Cl)cc3c2OCOC3)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is LWJKJWLYLKJRGX-NZVBXONLSA-N. The full InChI is InChI=1S/C18H20ClNO7/c1-10-2-16(21)14(15(10)6-20(23)24)5-17(22)26-8-12-4-13(19)3-11-7-25-9-27-18(11)12/h3-4,10,14-15H,2,5-9H2,1H3/t10-,14-,15+/m0/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 397.81 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).