ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate

C13H14ClNO6 — CID 151265368

IUPACethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(OC(=O)C(Cl)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClNO6/c1-3-9(14)13(17)21-11-6-5-8(12(16)20-4-2)7-10(11)15(18)19/h5-7,9H,3-4H2,1-2H3
InChIKeyNVFKZSBCVNOOKM-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate

ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate (PubChem CID 151265368) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate
PubChem CID151265368
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Nameethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(OC(=O)C(Cl)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClNO6/c1-3-9(14)13(17)21-11-6-5-8(12(16)20-4-2)7-10(11)15(18)19/h5-7,9H,3-4H2,1-2H3
InChIKeyNVFKZSBCVNOOKM-UHFFFAOYSA-N
XLogP2.69
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 43448997
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butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-acetamido-3-nitrobenzoate
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3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
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ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate (CID 151265368) is ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate is CCOC(=O)c1ccc(OC(=O)C(Cl)CC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate?
The InChIKey is NVFKZSBCVNOOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO6/c1-3-9(14)13(17)21-11-6-5-8(12(16)20-4-2)7-10(11)15(18)19/h5-7,9H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate?
ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate has a molecular weight of 315.71 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorobutanoyloxy)-3-nitrobenzoate is sourced from PubChem (CID 151265368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).