pentan-3-yl 4-nitrobenzoate

C12H15NO4 — CID 91720901

IUPACpentan-3-yl 4-nitrobenzoate
SMILESCCC(CC)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-3-11(4-2)17-12(14)9-5-7-10(8-6-9)13(15)16/h5-8,11H,3-4H2,1-2H3
InChIKeyXBZAJVHGVDXFNK-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.94
Rot. Bonds5

About pentan-3-yl 4-nitrobenzoate

pentan-3-yl 4-nitrobenzoate (PubChem CID 91720901) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is pentan-3-yl 4-nitrobenzoate.

Molecular Properties

Compound Namepentan-3-yl 4-nitrobenzoate
PubChem CID91720901
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namepentan-3-yl 4-nitrobenzoate
SMILESCCC(CC)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-3-11(4-2)17-12(14)9-5-7-10(8-6-9)13(15)16/h5-8,11H,3-4H2,1-2H3
InChIKeyXBZAJVHGVDXFNK-UHFFFAOYSA-N
XLogP2.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

butan-2-yl 4-nitrobenzoate
CID 591695
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
2-oxobutyl 4-nitrobenzoate
CID 121296257
1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
CID 71974723
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 4-nitrobenzoate?
The IUPAC name of pentan-3-yl 4-nitrobenzoate (CID 91720901) is pentan-3-yl 4-nitrobenzoate.
What is the SMILES notation for pentan-3-yl 4-nitrobenzoate?
The canonical SMILES for pentan-3-yl 4-nitrobenzoate is CCC(CC)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of pentan-3-yl 4-nitrobenzoate?
The InChIKey is XBZAJVHGVDXFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-11(4-2)17-12(14)9-5-7-10(8-6-9)13(15)16/h5-8,11H,3-4H2,1-2H3.
What are the key properties of pentan-3-yl 4-nitrobenzoate?
pentan-3-yl 4-nitrobenzoate has a molecular weight of 237.25 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 4-nitrobenzoate is sourced from PubChem (CID 91720901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).