1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene

C15H14N2O6 — CID 9356044

IUPAC1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6/c1-10(11-4-3-5-12(8-11)16(18)19)23-15-9-13(17(20)21)6-7-14(15)22-2/h3-10H,1-2H3/t10-/m0/s1
InChIKeyDOYMHFAOVLBQJH-JTQLQIEISA-N
MW318.29 g/mol
LogP3.65
Rot. Bonds6

About 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene

1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene (PubChem CID 9356044) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene.

Molecular Properties

Compound Name1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
PubChem CID9356044
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6/c1-10(11-4-3-5-12(8-11)16(18)19)23-15-9-13(17(20)21)6-7-14(15)22-2/h3-10H,1-2H3/t10-/m0/s1
InChIKeyDOYMHFAOVLBQJH-JTQLQIEISA-N
XLogP3.65
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.65
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

3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
CID 8978383
2-[1-(3-nitrophenyl)ethoxy]benzonitrile
CID 18090993
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
(2R)-2-(2-methoxy-5-nitrophenoxy)-N,N-dimethyl-2-phenylacetamide
CID 8639611
1-[1-(3-chlorophenyl)ethoxy]-2-fluoro-4-nitrobenzene
CID 174601704
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
CID 70163100
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
4-nitro-2-(1-pyridin-3-ylethoxy)aniline
CID 82037809
1-(3-nitrophenyl)ethyl sulfite
CID 174614635
(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
CID 8908474

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene?
The IUPAC name of 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene (CID 9356044) is 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene.
What is the SMILES notation for 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene?
The canonical SMILES for 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene is COc1ccc([N+](=O)[O-])cc1O[C@@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene?
The InChIKey is DOYMHFAOVLBQJH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14N2O6/c1-10(11-4-3-5-12(8-11)16(18)19)23-15-9-13(17(20)21)6-7-14(15)22-2/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene?
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene has a molecular weight of 318.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene is sourced from PubChem (CID 9356044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).