[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene

C18H16N2O4 — CID 101168606

IUPAC[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
SMILESO=[N+]([O-])[C@@]1([C@]2([N+](=O)[O-])C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H16N2O4/c21-19(22)17(11-15(17)13-7-3-1-4-8-13)18(20(23)24)12-16(18)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-,17+,18+/m1/s1
InChIKeyBCKKWBOTFYTIDD-BDXSIMOUSA-N
MW324.34 g/mol
LogP3.39
Rot. Bonds5

About [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene

[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene (PubChem CID 101168606) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene.

Molecular Properties

Compound Name[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
PubChem CID101168606
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
SMILESO=[N+]([O-])[C@@]1([C@]2([N+](=O)[O-])C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H16N2O4/c21-19(22)17(11-15(17)13-7-3-1-4-8-13)18(20(23)24)12-16(18)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-,17+,18+/m1/s1
InChIKeyBCKKWBOTFYTIDD-BDXSIMOUSA-N
XLogP3.39
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.39
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

[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168605
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
CID 101168615
2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
CID 101223769
[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
CID 101168619
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
(2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 7351189

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene?
The IUPAC name of [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene (CID 101168606) is [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene.
What is the SMILES notation for [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene?
The canonical SMILES for [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene is O=[N+]([O-])[C@@]1([C@]2([N+](=O)[O-])C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene?
The InChIKey is BCKKWBOTFYTIDD-BDXSIMOUSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-19(22)17(11-15(17)13-7-3-1-4-8-13)18(20(23)24)12-16(18)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-,17+,18+/m1/s1.
What are the key properties of [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene?
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene has a molecular weight of 324.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene is sourced from PubChem (CID 101168606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).