2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate

C13H16ClNO5 — CID 106450544

IUPAC2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
SMILESCC(C)COCCOC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO5/c1-9(2)8-19-6-7-20-13(16)10-4-3-5-11(14)12(10)15(17)18/h3-5,9H,6-8H2,1-2H3
InChIKeyHNQDWXONHQGJRN-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.08
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate

2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate (PubChem CID 106450544) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
PubChem CID106450544
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
SMILESCC(C)COCCOC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO5/c1-9(2)8-19-6-7-20-13(16)10-4-3-5-11(14)12(10)15(17)18/h3-5,9H,6-8H2,1-2H3
InChIKeyHNQDWXONHQGJRN-UHFFFAOYSA-N
XLogP3.08
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.08
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 3-chloro-2-nitrobenzoate
CID 113333624
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
CID 106448117
3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide
CID 114277075
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
2-propoxyethyl 2-chloro-3-nitrobenzoate
CID 112580715
2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 106450497
N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 115541100

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate (CID 106450544) is 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate is CC(C)COCCOC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate?
The InChIKey is HNQDWXONHQGJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-9(2)8-19-6-7-20-13(16)10-4-3-5-11(14)12(10)15(17)18/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate?
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate has a molecular weight of 301.73 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate is sourced from PubChem (CID 106450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).