benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate

C16H17FN4O2 — CID 174632385

IUPACbenzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate
SMILESCCNNc1cccc(OC(N)=O)c1F.N#Cc1ccccc1
InChIInChI=1S/C9H12FN3O2.C7H5N/c1-2-12-13-6-4-3-5-7(8(6)10)15-9(11)14;8-6-7-4-2-1-3-5-7/h3-5,12-13H,2H2,1H3,(H2,11,14);1-5H
InChIKeyGUCVTTDUFLPLTI-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.78
Rot. Bonds4

About benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate

benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate (PubChem CID 174632385) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate.

Molecular Properties

Compound Namebenzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate
PubChem CID174632385
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Namebenzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate
SMILESCCNNc1cccc(OC(N)=O)c1F.N#Cc1ccccc1
InChIInChI=1S/C9H12FN3O2.C7H5N/c1-2-12-13-6-4-3-5-7(8(6)10)15-9(11)14;8-6-7-4-2-1-3-5-7/h3-5,12-13H,2H2,1H3,(H2,11,14);1-5H
InChIKeyGUCVTTDUFLPLTI-UHFFFAOYSA-N
XLogP2.78
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate?
The IUPAC name of benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate (CID 174632385) is benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate.
What is the SMILES notation for benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate?
The canonical SMILES for benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate is CCNNc1cccc(OC(N)=O)c1F.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate?
The InChIKey is GUCVTTDUFLPLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2.C7H5N/c1-2-12-13-6-4-3-5-7(8(6)10)15-9(11)14;8-6-7-4-2-1-3-5-7/h3-5,12-13H,2H2,1H3,(H2,11,14);1-5H.
What are the key properties of benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate?
benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate has a molecular weight of 316.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;[3-(2-ethylhydrazinyl)-2-fluorophenyl] carbamate is sourced from PubChem (CID 174632385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).