2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate

C13H16ClNO7 — CID 72712613

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCCOCCOCCO)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO7/c14-11-2-1-10(9-12(11)15(18)19)13(17)22-8-7-21-6-5-20-4-3-16/h1-2,9,16H,3-8H2
InChIKeyPQBAOMHCMJDEEG-UHFFFAOYSA-N
MW333.72 g/mol
LogP1.43
Rot. Bonds10

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate (PubChem CID 72712613) has the molecular formula C13H16ClNO7 and a molecular weight of 333.72 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
PubChem CID72712613
Molecular FormulaC13H16ClNO7
Molecular Weight333.72 g/mol
Exact Mass333.06
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCCOCCOCCO)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO7/c14-11-2-1-10(9-12(11)15(18)19)13(17)22-8-7-21-6-5-20-4-3-16/h1-2,9,16H,3-8H2
InChIKeyPQBAOMHCMJDEEG-UHFFFAOYSA-N
XLogP1.43
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-chloro-4-hydroxybenzoate
CID 56695554
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
4-chloro-3-nitrobenzohydrazide
CID 3704353
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate (CID 72712613) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate is O=C(OCCOCCOCCO)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate?
The InChIKey is PQBAOMHCMJDEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO7/c14-11-2-1-10(9-12(11)15(18)19)13(17)22-8-7-21-6-5-20-4-3-16/h1-2,9,16H,3-8H2.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate has a molecular weight of 333.72 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 72712613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).