4-nitro-3-phenyl-5-propan-2-ylbenzoate

C16H14NO4- — CID 21487421

IUPAC4-nitro-3-phenyl-5-propan-2-ylbenzoate
SMILESCC(C)c1cc(C(=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-10(2)13-8-12(16(18)19)9-14(15(13)17(20)21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)/p-1
InChIKeyVLGQJYLQHTXFDM-UHFFFAOYSA-M
MW284.29 g/mol
LogP2.75
Rot. Bonds4

About 4-nitro-3-phenyl-5-propan-2-ylbenzoate

4-nitro-3-phenyl-5-propan-2-ylbenzoate (PubChem CID 21487421) has the molecular formula C16H14NO4- and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-nitro-3-phenyl-5-propan-2-ylbenzoate.

Molecular Properties

Compound Name4-nitro-3-phenyl-5-propan-2-ylbenzoate
PubChem CID21487421
Molecular FormulaC16H14NO4-
Molecular Weight284.29 g/mol
Exact Mass284.09
IUPAC Name4-nitro-3-phenyl-5-propan-2-ylbenzoate
SMILESCC(C)c1cc(C(=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-10(2)13-8-12(16(18)19)9-14(15(13)17(20)21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)/p-1
InChIKeyVLGQJYLQHTXFDM-UHFFFAOYSA-M
XLogP2.75
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-phenyl-5-propan-2-ylbenzoate?
The IUPAC name of 4-nitro-3-phenyl-5-propan-2-ylbenzoate (CID 21487421) is 4-nitro-3-phenyl-5-propan-2-ylbenzoate.
What is the SMILES notation for 4-nitro-3-phenyl-5-propan-2-ylbenzoate?
The canonical SMILES for 4-nitro-3-phenyl-5-propan-2-ylbenzoate is CC(C)c1cc(C(=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-phenyl-5-propan-2-ylbenzoate?
The InChIKey is VLGQJYLQHTXFDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO4/c1-10(2)13-8-12(16(18)19)9-14(15(13)17(20)21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)/p-1.
What are the key properties of 4-nitro-3-phenyl-5-propan-2-ylbenzoate?
4-nitro-3-phenyl-5-propan-2-ylbenzoate has a molecular weight of 284.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-phenyl-5-propan-2-ylbenzoate is sourced from PubChem (CID 21487421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).