4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene

C14H21NO6 — CID 103201867

IUPAC4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
SMILESCCOC(CCOc1ccc(OC)c([N+](=O)[O-])c1)OCC
InChIInChI=1S/C14H21NO6/c1-4-19-14(20-5-2)8-9-21-11-6-7-13(18-3)12(10-11)15(16)17/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyZTONBJJZAGQYMG-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.77
Rot. Bonds10

About 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene

4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene (PubChem CID 103201867) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
PubChem CID103201867
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
SMILESCCOC(CCOc1ccc(OC)c([N+](=O)[O-])c1)OCC
InChIInChI=1S/C14H21NO6/c1-4-19-14(20-5-2)8-9-21-11-6-7-13(18-3)12(10-11)15(16)17/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyZTONBJJZAGQYMG-UHFFFAOYSA-N
XLogP2.77
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593
4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
CID 103202297
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
2-[2-(4-methoxy-3-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103202309
2-amino-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103201521
N-ethyl-2-(4-methoxy-2-nitrophenoxy)ethanamine
CID 29015980
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene (CID 103201867) is 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene is CCOC(CCOc1ccc(OC)c([N+](=O)[O-])c1)OCC.
What is the InChIKey of 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene?
The InChIKey is ZTONBJJZAGQYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-4-19-14(20-5-2)8-9-21-11-6-7-13(18-3)12(10-11)15(16)17/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene?
4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene has a molecular weight of 299.32 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 103201867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).