(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C18H21NO6 — CID 11932782

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H21NO6/c20-17(7-13-4-11-1-2-12(13)3-11)24-9-15-6-16(19(21)22)5-14-8-23-10-25-18(14)15/h5-6,11-13H,1-4,7-10H2/t11-,12+,13-/m0/s1
InChIKeyPGAJFKIYKAPHGQ-XQQFMLRXSA-N
MW347.37 g/mol
LogP3.33
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11932782) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11932782
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H21NO6/c20-17(7-13-4-11-1-2-12(13)3-11)24-9-15-6-16(19(21)22)5-14-8-23-10-25-18(14)15/h5-6,11-13H,1-4,7-10H2/t11-,12+,13-/m0/s1
InChIKeyPGAJFKIYKAPHGQ-XQQFMLRXSA-N
XLogP3.33
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.33
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-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174462
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065873
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46642028
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4028780
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate
CID 4213722
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18555273
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11932782) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is PGAJFKIYKAPHGQ-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H21NO6/c20-17(7-13-4-11-1-2-12(13)3-11)24-9-15-6-16(19(21)22)5-14-8-23-10-25-18(14)15/h5-6,11-13H,1-4,7-10H2/t11-,12+,13-/m0/s1.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 347.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11932782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).