1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene

C26H20N2O4 — CID 101168615

IUPAC1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
SMILESO=[N+]([O-])[C@]1([C@@]2([N+](=O)[O-])C[C@H]2c2cccc3ccccc23)C[C@H]1c1cccc2ccccc12
InChIInChI=1S/C26H20N2O4/c29-27(30)25(15-23(25)21-13-5-9-17-7-1-3-11-19(17)21)26(28(31)32)16-24(26)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-24H,15-16H2/t23-,24-,25+,26+/m0/s1
InChIKeyRUQUGSKTRIPWTL-QEGGNFSNSA-N
MW424.46 g/mol
LogP5.70
Rot. Bonds5

About 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene

1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene (PubChem CID 101168615) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene.

Molecular Properties

Compound Name1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
PubChem CID101168615
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
SMILESO=[N+]([O-])[C@]1([C@@]2([N+](=O)[O-])C[C@H]2c2cccc3ccccc23)C[C@H]1c1cccc2ccccc12
InChIInChI=1S/C26H20N2O4/c29-27(30)25(15-23(25)21-13-5-9-17-7-1-3-11-19(17)21)26(28(31)32)16-24(26)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-24H,15-16H2/t23-,24-,25+,26+/m0/s1
InChIKeyRUQUGSKTRIPWTL-QEGGNFSNSA-N
XLogP5.70
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
CID 102350204
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
CID 1421460
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
CID 101418219
5,5-dimethyl-4-naphthalen-1-ylpyrrolidin-2-one
CID 66107850
1-nitronaphthalene;hydrate
CID 174470741
N-methyl-N-naphthalen-1-ylnitramide
CID 827544

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene?
The IUPAC name of 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene (CID 101168615) is 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene.
What is the SMILES notation for 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene?
The canonical SMILES for 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene is O=[N+]([O-])[C@]1([C@@]2([N+](=O)[O-])C[C@H]2c2cccc3ccccc23)C[C@H]1c1cccc2ccccc12.
What is the InChIKey of 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene?
The InChIKey is RUQUGSKTRIPWTL-QEGGNFSNSA-N. The full InChI is InChI=1S/C26H20N2O4/c29-27(30)25(15-23(25)21-13-5-9-17-7-1-3-11-19(17)21)26(28(31)32)16-24(26)22-14-6-10-18-8-2-4-12-20(18)22/h1-14,23-24H,15-16H2/t23-,24-,25+,26+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene?
1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene has a molecular weight of 424.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene is sourced from PubChem (CID 101168615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).