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

C14H21NO6 — CID 63629477

IUPAC2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
SMILESCCOC(CCOc1cc([N+](=O)[O-])ccc1OC)OCC
InChIInChI=1S/C14H21NO6/c1-4-19-14(20-5-2)8-9-21-13-10-11(15(16)17)6-7-12(13)18-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyBTICVKVVXZOGFH-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.77
Rot. Bonds10

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

2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene (PubChem CID 63629477) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
PubChem CID63629477
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
SMILESCCOC(CCOc1cc([N+](=O)[O-])ccc1OC)OCC
InChIInChI=1S/C14H21NO6/c1-4-19-14(20-5-2)8-9-21-13-10-11(15(16)17)6-7-12(13)18-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyBTICVKVVXZOGFH-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

4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
CID 103201867
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-(ethylamino)-4-(2-methoxy-5-nitrophenoxy)butanamide
CID 63040159
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63030008
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene
CID 57421469
N-[2-(2-methoxy-5-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 61386073
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene?
The IUPAC name of 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene (CID 63629477) is 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene is CCOC(CCOc1cc([N+](=O)[O-])ccc1OC)OCC.
What is the InChIKey of 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene?
The InChIKey is BTICVKVVXZOGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-4-19-14(20-5-2)8-9-21-13-10-11(15(16)17)6-7-12(13)18-3/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene?
2-(3,3-diethoxypropoxy)-1-methoxy-4-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 2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene is sourced from PubChem (CID 63629477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).