2-fluoro-5-isocyanato-N-methylbenzamide

C9H7FN2O2 — CID 169352917

IUPAC2-fluoro-5-isocyanato-N-methylbenzamide
SMILESCNC(=O)c1cc(N=C=O)ccc1F
InChIInChI=1S/C9H7FN2O2/c1-11-9(14)7-4-6(12-5-13)2-3-8(7)10/h2-4H,1H3,(H,11,14)
InChIKeyKNMPQTQSOPREAO-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.15
Rot. Bonds2

About 2-fluoro-5-isocyanato-N-methylbenzamide

2-fluoro-5-isocyanato-N-methylbenzamide (PubChem CID 169352917) has the molecular formula C9H7FN2O2 and a molecular weight of 194.16 g/mol. Its IUPAC name is 2-fluoro-5-isocyanato-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-isocyanato-N-methylbenzamide
PubChem CID169352917
Molecular FormulaC9H7FN2O2
Molecular Weight194.16 g/mol
Exact Mass194.05
IUPAC Name2-fluoro-5-isocyanato-N-methylbenzamide
SMILESCNC(=O)c1cc(N=C=O)ccc1F
InChIInChI=1S/C9H7FN2O2/c1-11-9(14)7-4-6(12-5-13)2-3-8(7)10/h2-4H,1H3,(H,11,14)
InChIKeyKNMPQTQSOPREAO-UHFFFAOYSA-N
XLogP1.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-fluoro-5-isocyanatobenzoate
CID 169355482
2-fluoro-5-formyl-N-methylbenzamide
CID 131591850
2-fluoro-4-isocyanatobenzoic acid
CID 169352074
2-fluoro-4-isocyanato-N-methylaniline
CID 83383237
methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
CID 169353563
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
ethane;2-fluoro-N-methylbenzamide
CID 178102327
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
5-butyl-2-fluoro-N-methylbenzamide
CID 147314196
2-fluoro-5-(5-formylfuran-2-yl)-N-methylbenzamide
CID 169332851
2-fluoro-5-(furan-2-yl)-N-methylbenzamide
CID 168525507
2-fluoro-N-methyl-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
CID 165403888

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-isocyanato-N-methylbenzamide?
The IUPAC name of 2-fluoro-5-isocyanato-N-methylbenzamide (CID 169352917) is 2-fluoro-5-isocyanato-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-5-isocyanato-N-methylbenzamide?
The canonical SMILES for 2-fluoro-5-isocyanato-N-methylbenzamide is CNC(=O)c1cc(N=C=O)ccc1F.
What is the InChIKey of 2-fluoro-5-isocyanato-N-methylbenzamide?
The InChIKey is KNMPQTQSOPREAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c1-11-9(14)7-4-6(12-5-13)2-3-8(7)10/h2-4H,1H3,(H,11,14).
What are the key properties of 2-fluoro-5-isocyanato-N-methylbenzamide?
2-fluoro-5-isocyanato-N-methylbenzamide has a molecular weight of 194.16 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-isocyanato-N-methylbenzamide is sourced from PubChem (CID 169352917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).