ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate

C13H16ClNO5 — CID 112756911

IUPACethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(OCC(C)C)cc1Cl
InChIInChI=1S/C13H16ClNO5/c1-4-19-13(16)9-5-11(15(17)18)12(6-10(9)14)20-7-8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyKAGAJEPXBOPAEF-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.46
Rot. Bonds6

About ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate

ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate (PubChem CID 112756911) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
PubChem CID112756911
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Nameethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(OCC(C)C)cc1Cl
InChIInChI=1S/C13H16ClNO5/c1-4-19-13(16)9-5-11(15(17)18)12(6-10(9)14)20-7-8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyKAGAJEPXBOPAEF-UHFFFAOYSA-N
XLogP3.46
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.46
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-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923
ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate?
The IUPAC name of ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate (CID 112756911) is ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(OCC(C)C)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate?
The InChIKey is KAGAJEPXBOPAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-4-19-13(16)9-5-11(15(17)18)12(6-10(9)14)20-7-8(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate?
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate has a molecular weight of 301.73 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate is sourced from PubChem (CID 112756911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).