methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate

C9H8FNO2 — CID 11579224

IUPACmethyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
SMILESCOC(=O)/N=C/c1cccc(F)c1
InChIInChI=1S/C9H8FNO2/c1-13-9(12)11-6-7-3-2-4-8(10)5-7/h2-6H,1H3/b11-6+
InChIKeyOCOJHVHJLQEMFK-IZZDOVSWSA-N
MW181.17 g/mol
LogP2.01
Rot. Bonds1

About methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate

methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate (PubChem CID 11579224) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
PubChem CID11579224
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Namemethyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
SMILESCOC(=O)/N=C/c1cccc(F)c1
InChIInChI=1S/C9H8FNO2/c1-13-9(12)11-6-7-3-2-4-8(10)5-7/h2-6H,1H3/b11-6+
InChIKeyOCOJHVHJLQEMFK-IZZDOVSWSA-N
XLogP2.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate?
The IUPAC name of methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate (CID 11579224) is methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate.
What is the SMILES notation for methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate?
The canonical SMILES for methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate is COC(=O)/N=C/c1cccc(F)c1.
What is the InChIKey of methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate?
The InChIKey is OCOJHVHJLQEMFK-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-13-9(12)11-6-7-3-2-4-8(10)5-7/h2-6H,1H3/b11-6+.
What are the key properties of methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate?
methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate has a molecular weight of 181.17 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate is sourced from PubChem (CID 11579224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).