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

C13H18ClNO5 — CID 63630478

IUPAC2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
SMILESCCOC(CCOc1ccc([N+](=O)[O-])c(Cl)c1)OCC
InChIInChI=1S/C13H18ClNO5/c1-3-18-13(19-4-2)7-8-20-10-5-6-12(15(16)17)11(14)9-10/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeySDRKKPPSDKWMOA-UHFFFAOYSA-N
MW303.74 g/mol
LogP3.42
Rot. Bonds9

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

2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene (PubChem CID 63630478) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
PubChem CID63630478
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
SMILESCCOC(CCOc1ccc([N+](=O)[O-])c(Cl)c1)OCC
InChIInChI=1S/C13H18ClNO5/c1-3-18-13(19-4-2)7-8-20-10-5-6-12(15(16)17)11(14)9-10/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeySDRKKPPSDKWMOA-UHFFFAOYSA-N
XLogP3.42
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 53.42
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

4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
CID 103201867
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
2-chloro-1-nitro-4-pent-4-enoxybenzene
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2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
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1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
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4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene?
The IUPAC name of 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene (CID 63630478) is 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene.
What is the SMILES notation for 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene?
The canonical SMILES for 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene is CCOC(CCOc1ccc([N+](=O)[O-])c(Cl)c1)OCC.
What is the InChIKey of 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene?
The InChIKey is SDRKKPPSDKWMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5/c1-3-18-13(19-4-2)7-8-20-10-5-6-12(15(16)17)11(14)9-10/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene?
2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene has a molecular weight of 303.74 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene is sourced from PubChem (CID 63630478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).