(4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate

C16H12F2N2O6 — CID 166049398

IUPAC(4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate
SMILESCC(NC(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H12F2N2O6/c1-9(12-3-2-4-13-14(12)26-16(17,18)25-13)19-15(21)24-11-7-5-10(6-8-11)20(22)23/h2-9H,1H3,(H,19,21)
InChIKeyMCFSAUCNZQECDF-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.77
Rot. Bonds4

About (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate

(4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate (PubChem CID 166049398) has the molecular formula C16H12F2N2O6 and a molecular weight of 366.28 g/mol. Its IUPAC name is (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate
PubChem CID166049398
Molecular FormulaC16H12F2N2O6
Molecular Weight366.28 g/mol
Exact Mass366.07
IUPAC Name(4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate
SMILESCC(NC(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H12F2N2O6/c1-9(12-3-2-4-13-14(12)26-16(17,18)25-13)19-15(21)24-11-7-5-10(6-8-11)20(22)23/h2-9H,1H3,(H,19,21)
InChIKeyMCFSAUCNZQECDF-UHFFFAOYSA-N
XLogP3.77
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate (CID 166049398) is (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate is CC(NC(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate?
The InChIKey is MCFSAUCNZQECDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O6/c1-9(12-3-2-4-13-14(12)26-16(17,18)25-13)19-15(21)24-11-7-5-10(6-8-11)20(22)23/h2-9H,1H3,(H,19,21).
What are the key properties of (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate?
(4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate has a molecular weight of 366.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate is sourced from PubChem (CID 166049398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).