[2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate

C9H8BrFN2O4 — CID 14370874

IUPAC[2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(NC(N)=O)c(F)cc1Br
InChIInChI=1S/C9H8BrFN2O4/c1-16-9(15)17-7-3-6(13-8(12)14)5(11)2-4(7)10/h2-3H,1H3,(H3,12,13,14)
InChIKeyPMGDPPNGCGSUIK-UHFFFAOYSA-N
MW307.08 g/mol
LogP2.22
Rot. Bonds2

About [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate

[2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate (PubChem CID 14370874) has the molecular formula C9H8BrFN2O4 and a molecular weight of 307.08 g/mol. Its IUPAC name is [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate
PubChem CID14370874
Molecular FormulaC9H8BrFN2O4
Molecular Weight307.08 g/mol
Exact Mass305.97
IUPAC Name[2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(NC(N)=O)c(F)cc1Br
InChIInChI=1S/C9H8BrFN2O4/c1-16-9(15)17-7-3-6(13-8(12)14)5(11)2-4(7)10/h2-3H,1H3,(H3,12,13,14)
InChIKeyPMGDPPNGCGSUIK-UHFFFAOYSA-N
XLogP2.22
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.08
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate?
The IUPAC name of [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate (CID 14370874) is [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate.
What is the SMILES notation for [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate?
The canonical SMILES for [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate is COC(=O)Oc1cc(NC(N)=O)c(F)cc1Br.
What is the InChIKey of [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate?
The InChIKey is PMGDPPNGCGSUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O4/c1-16-9(15)17-7-3-6(13-8(12)14)5(11)2-4(7)10/h2-3H,1H3,(H3,12,13,14).
What are the key properties of [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate?
[2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate has a molecular weight of 307.08 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate is sourced from PubChem (CID 14370874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).