(4-nitrophenyl) propan-2-yl carbonate

C10H11NO5 — CID 23390373

IUPAC(4-nitrophenyl) propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5/c1-7(2)15-10(12)16-9-5-3-8(4-6-9)11(13)14/h3-7H,1-2H3
InChIKeyXQFXJZPGQGFVLI-UHFFFAOYSA-N
MW225.20 g/mol
LogP2.52
Rot. Bonds3

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

(4-nitrophenyl) propan-2-yl carbonate (PubChem CID 23390373) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (4-nitrophenyl) propan-2-yl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) propan-2-yl carbonate
PubChem CID23390373
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(4-nitrophenyl) propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5/c1-7(2)15-10(12)16-9-5-3-8(4-6-9)11(13)14/h3-7H,1-2H3
InChIKeyXQFXJZPGQGFVLI-UHFFFAOYSA-N
XLogP2.52
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) propan-2-yl carbonate?
The IUPAC name of (4-nitrophenyl) propan-2-yl carbonate (CID 23390373) is (4-nitrophenyl) propan-2-yl carbonate.
What is the SMILES notation for (4-nitrophenyl) propan-2-yl carbonate?
The canonical SMILES for (4-nitrophenyl) propan-2-yl carbonate is CC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) propan-2-yl carbonate?
The InChIKey is XQFXJZPGQGFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-7(2)15-10(12)16-9-5-3-8(4-6-9)11(13)14/h3-7H,1-2H3.
What are the key properties of (4-nitrophenyl) propan-2-yl carbonate?
(4-nitrophenyl) propan-2-yl carbonate has a molecular weight of 225.20 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) propan-2-yl carbonate is sourced from PubChem (CID 23390373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).