propan-2-yl 2-(4-nitrophenyl)butanoate

C13H17NO4 — CID 70365783

IUPACpropan-2-yl 2-(4-nitrophenyl)butanoate
SMILESCCC(C(=O)OC(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-4-12(13(15)18-9(2)3)10-5-7-11(8-6-10)14(16)17/h5-9,12H,4H2,1-3H3
InChIKeyIAWOPCHLRNMXDC-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.04
Rot. Bonds5

About propan-2-yl 2-(4-nitrophenyl)butanoate

propan-2-yl 2-(4-nitrophenyl)butanoate (PubChem CID 70365783) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is propan-2-yl 2-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-nitrophenyl)butanoate
PubChem CID70365783
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namepropan-2-yl 2-(4-nitrophenyl)butanoate
SMILESCCC(C(=O)OC(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-4-12(13(15)18-9(2)3)10-5-7-11(8-6-10)14(16)17/h5-9,12H,4H2,1-3H3
InChIKeyIAWOPCHLRNMXDC-UHFFFAOYSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.04
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

propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
N-ethyl-2-(4-nitrophenyl)butanamide
CID 20667169
propan-2-yl 2-(1-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175074282
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate
CID 7699963
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
butan-2-yl 4-nitrobenzoate
CID 591695
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-nitrophenyl)butanoate?
The IUPAC name of propan-2-yl 2-(4-nitrophenyl)butanoate (CID 70365783) is propan-2-yl 2-(4-nitrophenyl)butanoate.
What is the SMILES notation for propan-2-yl 2-(4-nitrophenyl)butanoate?
The canonical SMILES for propan-2-yl 2-(4-nitrophenyl)butanoate is CCC(C(=O)OC(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 2-(4-nitrophenyl)butanoate?
The InChIKey is IAWOPCHLRNMXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-12(13(15)18-9(2)3)10-5-7-11(8-6-10)14(16)17/h5-9,12H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-nitrophenyl)butanoate?
propan-2-yl 2-(4-nitrophenyl)butanoate has a molecular weight of 251.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-nitrophenyl)butanoate is sourced from PubChem (CID 70365783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).