N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide

C10H13FN2O — CID 167028599

IUPACN-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide
SMILESCCC1=C(F)CC=CC(N(C)N=O)=C1
InChIInChI=1S/C10H13FN2O/c1-3-8-7-9(13(2)12-14)5-4-6-10(8)11/h4-5,7H,3,6H2,1-2H3
InChIKeyVBOSKFVBRAZKNL-UHFFFAOYSA-N
MW196.22 g/mol
LogP3.08
Rot. Bonds3

About N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide

N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide (PubChem CID 167028599) has the molecular formula C10H13FN2O and a molecular weight of 196.22 g/mol. Its IUPAC name is N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide.

Molecular Properties

Compound NameN-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide
PubChem CID167028599
Molecular FormulaC10H13FN2O
Molecular Weight196.22 g/mol
Exact Mass196.10
IUPAC NameN-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide
SMILESCCC1=C(F)CC=CC(N(C)N=O)=C1
InChIInChI=1S/C10H13FN2O/c1-3-8-7-9(13(2)12-14)5-4-6-10(8)11/h4-5,7H,3,6H2,1-2H3
InChIKeyVBOSKFVBRAZKNL-UHFFFAOYSA-N
XLogP3.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide?
The IUPAC name of N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide (CID 167028599) is N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide.
What is the SMILES notation for N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide?
The canonical SMILES for N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide is CCC1=C(F)CC=CC(N(C)N=O)=C1.
What is the InChIKey of N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide?
The InChIKey is VBOSKFVBRAZKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O/c1-3-8-7-9(13(2)12-14)5-4-6-10(8)11/h4-5,7H,3,6H2,1-2H3.
What are the key properties of N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide?
N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide has a molecular weight of 196.22 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylnitrous amide is sourced from PubChem (CID 167028599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).