2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate

C13H16ClNO6 — CID 103181389

IUPAC2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
SMILESCOCCCOCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO6/c1-19-5-2-6-20-7-8-21-13(16)10-3-4-11(14)12(9-10)15(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyQGQVWIZGOZEOQQ-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.46
Rot. Bonds9

About 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate

2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate (PubChem CID 103181389) has the molecular formula C13H16ClNO6 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
PubChem CID103181389
Molecular FormulaC13H16ClNO6
Molecular Weight317.73 g/mol
Exact Mass317.07
IUPAC Name2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
SMILESCOCCCOCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO6/c1-19-5-2-6-20-7-8-21-13(16)10-3-4-11(14)12(9-10)15(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyQGQVWIZGOZEOQQ-UHFFFAOYSA-N
XLogP2.46
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
[(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-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
2-(3-methoxypropoxy)ethyl 2,6-dichloropyridine-4-carboxylate
CID 103181345
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate (CID 103181389) is 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate is COCCCOCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate?
The InChIKey is QGQVWIZGOZEOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6/c1-19-5-2-6-20-7-8-21-13(16)10-3-4-11(14)12(9-10)15(17)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate?
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate has a molecular weight of 317.73 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 103181389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).