3-methoxypropyl 2-chloro-3-nitrobenzoate

C11H12ClNO5 — CID 112580719

IUPAC3-methoxypropyl 2-chloro-3-nitrobenzoate
SMILESCOCCCOC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H12ClNO5/c1-17-6-3-7-18-11(14)8-4-2-5-9(10(8)12)13(15)16/h2,4-5H,3,6-7H2,1H3
InChIKeyRAFGXPFFLAVJSB-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.44
Rot. Bonds6

About 3-methoxypropyl 2-chloro-3-nitrobenzoate

3-methoxypropyl 2-chloro-3-nitrobenzoate (PubChem CID 112580719) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is 3-methoxypropyl 2-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name3-methoxypropyl 2-chloro-3-nitrobenzoate
PubChem CID112580719
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Name3-methoxypropyl 2-chloro-3-nitrobenzoate
SMILESCOCCCOC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H12ClNO5/c1-17-6-3-7-18-11(14)8-4-2-5-9(10(8)12)13(15)16/h2,4-5H,3,6-7H2,1H3
InChIKeyRAFGXPFFLAVJSB-UHFFFAOYSA-N
XLogP2.44
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

hexyl 2-chloro-3-nitrobenzoate
CID 112580730
2-propoxyethyl 2-chloro-3-nitrobenzoate
CID 112580715
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
CID 114009629
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
2-chloro-3-nitrobenzoyl bromide
CID 139677086

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-chloro-3-nitrobenzoate?
The IUPAC name of 3-methoxypropyl 2-chloro-3-nitrobenzoate (CID 112580719) is 3-methoxypropyl 2-chloro-3-nitrobenzoate.
What is the SMILES notation for 3-methoxypropyl 2-chloro-3-nitrobenzoate?
The canonical SMILES for 3-methoxypropyl 2-chloro-3-nitrobenzoate is COCCCOC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 3-methoxypropyl 2-chloro-3-nitrobenzoate?
The InChIKey is RAFGXPFFLAVJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-17-6-3-7-18-11(14)8-4-2-5-9(10(8)12)13(15)16/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 3-methoxypropyl 2-chloro-3-nitrobenzoate?
3-methoxypropyl 2-chloro-3-nitrobenzoate has a molecular weight of 273.67 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-chloro-3-nitrobenzoate is sourced from PubChem (CID 112580719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).