1-nitro-4-(triethoxymethyl)benzene

C13H19NO5 — CID 12720176

IUPAC1-nitro-4-(triethoxymethyl)benzene
SMILESCCOC(OCC)(OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO5/c1-4-17-13(18-5-2,19-6-3)11-7-9-12(10-8-11)14(15)16/h7-10H,4-6H2,1-3H3
InChIKeyOSMLRFJWSSXLCX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.81
Rot. Bonds8

About 1-nitro-4-(triethoxymethyl)benzene

1-nitro-4-(triethoxymethyl)benzene (PubChem CID 12720176) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-nitro-4-(triethoxymethyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(triethoxymethyl)benzene
PubChem CID12720176
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-nitro-4-(triethoxymethyl)benzene
SMILESCCOC(OCC)(OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO5/c1-4-17-13(18-5-2,19-6-3)11-7-9-12(10-8-11)14(15)16/h7-10H,4-6H2,1-3H3
InChIKeyOSMLRFJWSSXLCX-UHFFFAOYSA-N
XLogP2.81
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
CID 125479618
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
CID 150810967
hydroxy-[3-(4-nitrophenyl)pentan-3-yloxy]-oxophosphanium
CID 67239351
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
azane;1-ethyl-4-nitrobenzene
CID 19043225
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(triethoxymethyl)benzene?
The IUPAC name of 1-nitro-4-(triethoxymethyl)benzene (CID 12720176) is 1-nitro-4-(triethoxymethyl)benzene.
What is the SMILES notation for 1-nitro-4-(triethoxymethyl)benzene?
The canonical SMILES for 1-nitro-4-(triethoxymethyl)benzene is CCOC(OCC)(OCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(triethoxymethyl)benzene?
The InChIKey is OSMLRFJWSSXLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-17-13(18-5-2,19-6-3)11-7-9-12(10-8-11)14(15)16/h7-10H,4-6H2,1-3H3.
What are the key properties of 1-nitro-4-(triethoxymethyl)benzene?
1-nitro-4-(triethoxymethyl)benzene has a molecular weight of 269.30 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(triethoxymethyl)benzene is sourced from PubChem (CID 12720176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).