cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate

C17H15NO6 — CID 101418219

IUPACcis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]([N+](=O)[O-])[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C17H15NO6/c1-23-15(19)17(16(20)24-2)13(14(17)18(21)22)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeyYOVXIHNJGHBMHM-KBPBESRZSA-N
MW329.31 g/mol
LogP1.91
Rot. Bonds4

About cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate

cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate (PubChem CID 101418219) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
PubChem CID101418219
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namecis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]([N+](=O)[O-])[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C17H15NO6/c1-23-15(19)17(16(20)24-2)13(14(17)18(21)22)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14H,1-2H3/t13-,14-/m0/s1
InChIKeyYOVXIHNJGHBMHM-KBPBESRZSA-N
XLogP1.91
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate
CID 169096892
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 101418216
1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
CID 102350204
1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
CID 101168615
trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate
CID 101216745
6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
CID 1421460
dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate
CID 102498568
dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
CID 154713554
cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 122201867
methyl (2-naphthalen-1-ylcyclopropyl)sulfanylformate
CID 88767200

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate (CID 101418219) is cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H]([N+](=O)[O-])[C@@H]1c1cccc2ccccc12.
What is the InChIKey of cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate?
The InChIKey is YOVXIHNJGHBMHM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H15NO6/c1-23-15(19)17(16(20)24-2)13(14(17)18(21)22)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14H,1-2H3/t13-,14-/m0/s1.
What are the key properties of cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate?
cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 101418219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).