3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile

C12H13N3O3 — CID 113445120

IUPAC3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile
SMILESN#Cc1cccc(OC2CCC(N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-7-8-2-1-3-11(12(8)15(16)17)18-10-5-4-9(14)6-10/h1-3,9-10H,4-6,14H2
InChIKeyAGVFYYGUQRMGFU-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.73
Rot. Bonds3

About 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile

3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile (PubChem CID 113445120) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile
PubChem CID113445120
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile
SMILESN#Cc1cccc(OC2CCC(N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-7-8-2-1-3-11(12(8)15(16)17)18-10-5-4-9(14)6-10/h1-3,9-10H,4-6,14H2
InChIKeyAGVFYYGUQRMGFU-UHFFFAOYSA-N
XLogP1.73
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile
CID 113445119
2-(3-aminocyclopentyl)oxybenzonitrile
CID 79465196
3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine
CID 79465954
3-(3-methoxy-2-nitrophenoxy)cyclobutan-1-amine
CID 113393196
2-(3-aminocyclohexyl)oxybenzonitrile
CID 79465738
2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride
CID 54592821
3-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile
CID 104720201
3-(3-aminopropoxy)-2-nitrobenzonitrile
CID 104720182
2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
CID 67400110
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322
3-[(3-aminocyclopentyl)oxymethyl]-2-fluorobenzonitrile
CID 107118742

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile?
The IUPAC name of 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile (CID 113445120) is 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile.
What is the SMILES notation for 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile?
The canonical SMILES for 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile is N#Cc1cccc(OC2CCC(N)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile?
The InChIKey is AGVFYYGUQRMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-7-8-2-1-3-11(12(8)15(16)17)18-10-5-4-9(14)6-10/h1-3,9-10H,4-6,14H2.
What are the key properties of 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile?
3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile is sourced from PubChem (CID 113445120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).