methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate

C13H15Cl2NO5 — CID 107499202

IUPACmethyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
SMILESCCCCC(Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H15Cl2NO5/c1-3-4-5-11(13(17)20-2)21-12-7-9(15)8(14)6-10(12)16(18)19/h6-7,11H,3-5H2,1-2H3
InChIKeyUJDUDJXQTQEXRF-UHFFFAOYSA-N
MW336.17 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate

methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate (PubChem CID 107499202) has the molecular formula C13H15Cl2NO5 and a molecular weight of 336.17 g/mol. Its IUPAC name is methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
PubChem CID107499202
Molecular FormulaC13H15Cl2NO5
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Namemethyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
SMILESCCCCC(Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H15Cl2NO5/c1-3-4-5-11(13(17)20-2)21-12-7-9(15)8(14)6-10(12)16(18)19/h6-7,11H,3-5H2,1-2H3
InChIKeyUJDUDJXQTQEXRF-UHFFFAOYSA-N
XLogP4.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dichloro-2-nitrophenoxy)butanehydrazide
CID 107501714
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
CID 107501296
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
CID 62199360
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate?
The IUPAC name of methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate (CID 107499202) is methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate.
What is the SMILES notation for methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate?
The canonical SMILES for methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate is CCCCC(Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate?
The InChIKey is UJDUDJXQTQEXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO5/c1-3-4-5-11(13(17)20-2)21-12-7-9(15)8(14)6-10(12)16(18)19/h6-7,11H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate?
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate has a molecular weight of 336.17 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate is sourced from PubChem (CID 107499202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).