1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene

C13H17Cl2NO5 — CID 63629148

IUPAC1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
SMILESCCOC(CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl)OCC
InChIInChI=1S/C13H17Cl2NO5/c1-3-19-12(20-4-2)5-6-21-13-10(14)7-9(16(17)18)8-11(13)15/h7-8,12H,3-6H2,1-2H3
InChIKeyWKYHMQJKXBOYEX-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.07
Rot. Bonds9

About 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene

1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene (PubChem CID 63629148) has the molecular formula C13H17Cl2NO5 and a molecular weight of 338.19 g/mol. Its IUPAC name is 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
PubChem CID63629148
Molecular FormulaC13H17Cl2NO5
Molecular Weight338.19 g/mol
Exact Mass337.05
IUPAC Name1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
SMILESCCOC(CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl)OCC
InChIInChI=1S/C13H17Cl2NO5/c1-3-19-12(20-4-2)5-6-21-13-10(14)7-9(16(17)18)8-11(13)15/h7-8,12H,3-6H2,1-2H3
InChIKeyWKYHMQJKXBOYEX-UHFFFAOYSA-N
XLogP4.07
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.07
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

2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478
methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63035666
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
3-(2,6-dichloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 76935361
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
2,6-dichloro-N-(2-ethoxypropyl)-4-nitroaniline
CID 104917732
1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene
CID 79406085

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene (CID 63629148) is 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene is CCOC(CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl)OCC.
What is the InChIKey of 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene?
The InChIKey is WKYHMQJKXBOYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO5/c1-3-19-12(20-4-2)5-6-21-13-10(14)7-9(16(17)18)8-11(13)15/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene?
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene has a molecular weight of 338.19 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene is sourced from PubChem (CID 63629148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).