cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate

C14H15NO6 — CID 8019718

IUPACcis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C14H15NO6/c1-8-2-12(8)14(16)20-6-10-4-11(15(17)18)3-9-5-19-7-21-13(9)10/h3-4,8,12H,2,5-7H2,1H3/t8-,12+/m1/s1
InChIKeyNDNBVEDETNNYBF-PELKAZGASA-N
MW293.28 g/mol
LogP2.16
Rot. Bonds4

About cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8019718) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8019718
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namecis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C14H15NO6/c1-8-2-12(8)14(16)20-6-10-4-11(15(17)18)3-9-5-19-7-21-13(9)10/h3-4,8,12H,2,5-7H2,1H3/t8-,12+/m1/s1
InChIKeyNDNBVEDETNNYBF-PELKAZGASA-N
XLogP2.16
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.16
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-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
CID 9478017
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932782
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(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 (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2412523
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2079488
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3264717
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46642028
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741

Frequently Asked Questions

What is the IUPAC name of cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 8019718) is cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@@H]1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is NDNBVEDETNNYBF-PELKAZGASA-N. The full InChI is InChI=1S/C14H15NO6/c1-8-2-12(8)14(16)20-6-10-4-11(15(17)18)3-9-5-19-7-21-13(9)10/h3-4,8,12H,2,5-7H2,1H3/t8-,12+/m1/s1.
What are the key properties of cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8019718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).