1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene

C18H21NO4 — CID 10064288

IUPAC1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
SMILESCOC(Cc1ccccc1C(C[N+](=O)[O-])c1ccccc1)OC
InChIInChI=1S/C18H21NO4/c1-22-18(23-2)12-15-10-6-7-11-16(15)17(13-19(20)21)14-8-4-3-5-9-14/h3-11,17-18H,12-13H2,1-2H3
InChIKeyADDJPMIUSSHCSE-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.26
Rot. Bonds8

About 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene

1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene (PubChem CID 10064288) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
PubChem CID10064288
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
SMILESCOC(Cc1ccccc1C(C[N+](=O)[O-])c1ccccc1)OC
InChIInChI=1S/C18H21NO4/c1-22-18(23-2)12-15-10-6-7-11-16(15)17(13-19(20)21)14-8-4-3-5-9-14/h3-11,17-18H,12-13H2,1-2H3
InChIKeyADDJPMIUSSHCSE-UHFFFAOYSA-N
XLogP3.26
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(1R)-2-nitro-1-phenylethyl]phenyl]methanol
CID 71367990
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-[1-(4-bromophenyl)-2-nitroethyl]-2-(methoxymethoxymethyl)benzene
CID 25138693
[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole
CID 177221817
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
1-(2,2-dimethoxyethyl)-2-phenylbenzene
CID 174663950

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene (CID 10064288) is 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene is COC(Cc1ccccc1C(C[N+](=O)[O-])c1ccccc1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene?
The InChIKey is ADDJPMIUSSHCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-18(23-2)12-15-10-6-7-11-16(15)17(13-19(20)21)14-8-4-3-5-9-14/h3-11,17-18H,12-13H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene?
1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene has a molecular weight of 315.37 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene is sourced from PubChem (CID 10064288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).