2-phenylpropan-2-yl 4-nitrobenzoate

C16H15NO4 — CID 4207354

IUPAC2-phenylpropan-2-yl 4-nitrobenzoate
SMILESCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H15NO4/c1-16(2,13-6-4-3-5-7-13)21-15(18)12-8-10-14(11-9-12)17(19)20/h3-11H,1-2H3
InChIKeyNWPQLJCBMULHQI-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.69
Rot. Bonds4

About 2-phenylpropan-2-yl 4-nitrobenzoate

2-phenylpropan-2-yl 4-nitrobenzoate (PubChem CID 4207354) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 4-nitrobenzoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 4-nitrobenzoate
PubChem CID4207354
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-phenylpropan-2-yl 4-nitrobenzoate
SMILESCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H15NO4/c1-16(2,13-6-4-3-5-7-13)21-15(18)12-8-10-14(11-9-12)17(19)20/h3-11H,1-2H3
InChIKeyNWPQLJCBMULHQI-UHFFFAOYSA-N
XLogP3.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.69
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

2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
2-phenylpropan-2-yl 4-benzamidobenzoate
CID 58709253
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017803
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
cesium;hydride;4-nitrobenzoic acid
CID 174438488
2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
CID 11087201
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 4-nitrobenzoate?
The IUPAC name of 2-phenylpropan-2-yl 4-nitrobenzoate (CID 4207354) is 2-phenylpropan-2-yl 4-nitrobenzoate.
What is the SMILES notation for 2-phenylpropan-2-yl 4-nitrobenzoate?
The canonical SMILES for 2-phenylpropan-2-yl 4-nitrobenzoate is CC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 4-nitrobenzoate?
The InChIKey is NWPQLJCBMULHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-16(2,13-6-4-3-5-7-13)21-15(18)12-8-10-14(11-9-12)17(19)20/h3-11H,1-2H3.
What are the key properties of 2-phenylpropan-2-yl 4-nitrobenzoate?
2-phenylpropan-2-yl 4-nitrobenzoate has a molecular weight of 285.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 4-nitrobenzoate is sourced from PubChem (CID 4207354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).