[1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate

C11H13FN2O4 — CID 151759658

IUPAC[1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C11H13FN2O4/c1-11(2,18-10(13)15)6-7-3-4-8(12)5-9(7)14(16)17/h3-5H,6H2,1-2H3,(H2,13,15)
InChIKeyRQHGLZVPJUMHAB-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.15
Rot. Bonds4

About [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate

[1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate (PubChem CID 151759658) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate
PubChem CID151759658
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name[1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(F)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C11H13FN2O4/c1-11(2,18-10(13)15)6-7-3-4-8(12)5-9(7)14(16)17/h3-5H,6H2,1-2H3,(H2,13,15)
InChIKeyRQHGLZVPJUMHAB-UHFFFAOYSA-N
XLogP2.15
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
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 [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate (CID 151759658) is [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate is CC(C)(Cc1ccc(F)cc1[N+](=O)[O-])OC(N)=O.
What is the InChIKey of [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate?
The InChIKey is RQHGLZVPJUMHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-11(2,18-10(13)15)6-7-3-4-8(12)5-9(7)14(16)17/h3-5H,6H2,1-2H3,(H2,13,15).
What are the key properties of [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate?
[1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate has a molecular weight of 256.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-nitrophenyl)-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151759658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).