1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene

C20H20N2O4 — CID 101168605

IUPAC1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
SMILESCc1ccc([C@H]2C[C@@]2([N+](=O)[O-])[C@@]2([N+](=O)[O-])C[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-13-3-7-15(8-4-13)17-11-19(17,21(23)24)20(22(25)26)12-18(20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18+,19+,20-
InChIKeyJISCIICVTIGAFQ-JVSBHGNQSA-N
MW352.39 g/mol
LogP4.01
Rot. Bonds5

About 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene

1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene (PubChem CID 101168605) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
PubChem CID101168605
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
SMILESCc1ccc([C@H]2C[C@@]2([N+](=O)[O-])[C@@]2([N+](=O)[O-])C[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-13-3-7-15(8-4-13)17-11-19(17,21(23)24)20(22(25)26)12-18(20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18+,19+,20-
InChIKeyJISCIICVTIGAFQ-JVSBHGNQSA-N
XLogP4.01
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.01
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-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
[(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
1-[(1R)-2,2-dimethylcyclopropyl]-4-methylbenzene
CID 144562671
1-[(1S)-2,2-difluorocyclopropyl]-4-methylbenzene
CID 52630352
1-(2,2-difluorocyclopropyl)-4-methylbenzene
CID 25210513
(1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile
CID 102148177
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
CID 101168615
(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
CID 155934344
platinum;1,4-xylene
CID 173034643
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
The IUPAC name of 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene (CID 101168605) is 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene.
What is the SMILES notation for 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
The canonical SMILES for 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene is Cc1ccc([C@H]2C[C@@]2([N+](=O)[O-])[C@@]2([N+](=O)[O-])C[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
The InChIKey is JISCIICVTIGAFQ-JVSBHGNQSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-3-7-15(8-4-13)17-11-19(17,21(23)24)20(22(25)26)12-18(20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18+,19+,20-.
What are the key properties of 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene has a molecular weight of 352.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene is sourced from PubChem (CID 101168605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).