2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene

C13H19NO5 — CID 15480471

IUPAC2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
SMILESCCOC(COc1cc([N+](=O)[O-])ccc1C)OCC
InChIInChI=1S/C13H19NO5/c1-4-17-13(18-5-2)9-19-12-8-11(14(15)16)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyCODKPUYNCGDZPN-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.68
Rot. Bonds8

About 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene

2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene (PubChem CID 15480471) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
PubChem CID15480471
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
SMILESCCOC(COc1cc([N+](=O)[O-])ccc1C)OCC
InChIInChI=1S/C13H19NO5/c1-4-17-13(18-5-2)9-19-12-8-11(14(15)16)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyCODKPUYNCGDZPN-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene
CID 64756901
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
3-(2,2-diethoxyethoxy)-2-nitropyridine
CID 63628584
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene?
The IUPAC name of 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene (CID 15480471) is 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene is CCOC(COc1cc([N+](=O)[O-])ccc1C)OCC.
What is the InChIKey of 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene?
The InChIKey is CODKPUYNCGDZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-17-13(18-5-2)9-19-12-8-11(14(15)16)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene?
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene has a molecular weight of 269.30 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene is sourced from PubChem (CID 15480471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).