butan-2-yl 4-nitrobenzoate

C11H13NO4 — CID 591695

IUPACbutan-2-yl 4-nitrobenzoate
SMILESCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3
InChIKeyOQECQIDEZLGVDR-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.55
Rot. Bonds4

About butan-2-yl 4-nitrobenzoate

butan-2-yl 4-nitrobenzoate (PubChem CID 591695) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is butan-2-yl 4-nitrobenzoate.

Molecular Properties

Compound Namebutan-2-yl 4-nitrobenzoate
PubChem CID591695
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namebutan-2-yl 4-nitrobenzoate
SMILESCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3
InChIKeyOQECQIDEZLGVDR-UHFFFAOYSA-N
XLogP2.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.55
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

pentan-3-yl 4-nitrobenzoate
CID 91720901
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
CID 71974723
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-nitrobenzoate?
The IUPAC name of butan-2-yl 4-nitrobenzoate (CID 591695) is butan-2-yl 4-nitrobenzoate.
What is the SMILES notation for butan-2-yl 4-nitrobenzoate?
The canonical SMILES for butan-2-yl 4-nitrobenzoate is CCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butan-2-yl 4-nitrobenzoate?
The InChIKey is OQECQIDEZLGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3.
What are the key properties of butan-2-yl 4-nitrobenzoate?
butan-2-yl 4-nitrobenzoate has a molecular weight of 223.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-nitrobenzoate is sourced from PubChem (CID 591695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).