1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene

C20H20N2O6 — CID 101168610

IUPAC1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
SMILESCOc1ccc([C@@H]2C[C@]2([N+](=O)[O-])[C@@]2([N+](=O)[O-])C[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H20N2O6/c1-27-15-7-3-13(4-8-15)17-11-19(17,21(23)24)20(22(25)26)12-18(20)14-5-9-16(28-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18-,19+,20+/m0/s1
InChIKeyKTCNSPDCPUNMQQ-VNTMZGSJSA-N
MW384.39 g/mol
LogP3.41
Rot. Bonds7

About 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene

1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene (PubChem CID 101168610) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
PubChem CID101168610
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
SMILESCOc1ccc([C@@H]2C[C@]2([N+](=O)[O-])[C@@]2([N+](=O)[O-])C[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H20N2O6/c1-27-15-7-3-13(4-8-15)17-11-19(17,21(23)24)20(22(25)26)12-18(20)14-5-9-16(28-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18-,19+,20+/m0/s1
InChIKeyKTCNSPDCPUNMQQ-VNTMZGSJSA-N
XLogP3.41
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.41
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

1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168605
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol
CID 12987112
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one
CID 101173888
(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
CID 71712627
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane
CID 12987110
(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one
CID 102366694
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
The IUPAC name of 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene (CID 101168610) is 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene.
What is the SMILES notation for 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
The canonical SMILES for 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene is COc1ccc([C@@H]2C[C@]2([N+](=O)[O-])[C@@]2([N+](=O)[O-])C[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
The InChIKey is KTCNSPDCPUNMQQ-VNTMZGSJSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-27-15-7-3-13(4-8-15)17-11-19(17,21(23)24)20(22(25)26)12-18(20)14-5-9-16(28-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene?
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene has a molecular weight of 384.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene is sourced from PubChem (CID 101168610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).