3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile

C12H13N3O3 — CID 113445119

IUPAC3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile
SMILESN#Cc1cccc(OC2CC(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-6-8-4-10(5-8)18-11-3-1-2-9(7-14)12(11)15(16)17/h1-3,8,10H,4-6,13H2
InChIKeyCOOOYFVISYAOGI-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.58
Rot. Bonds4

About 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile

3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile (PubChem CID 113445119) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile
PubChem CID113445119
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile
SMILESN#Cc1cccc(OC2CC(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-6-8-4-10(5-8)18-11-3-1-2-9(7-14)12(11)15(16)17/h1-3,8,10H,4-6,13H2
InChIKeyCOOOYFVISYAOGI-UHFFFAOYSA-N
XLogP1.58
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.58
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-(5-Methyl-2-nitrophenoxy)propan-1-amine hydrochloride
CID 11230373
3-(5-Methyl-2-nitro-phenoxy)propan-1-amine
CID 5276881
3-(3-Methyl-2-nitro-phenoxy)propan-1-amine
CID 5276883
3-Methoxy-2-nitrobenzonitrile
CID 10374991
3-Methoxy-4-nitrobenzylamine
CID 10559329
Cyanomethoxynitrostilbene
CID 68789520
3-(5-Methyl-2-nitrophenoxy)propan-1-amine
CID 5276882
[3-(5-Fluoro-2-nitrophenoxy)phenyl]methanamine
CID 9899931
3-(2-Fluoro-1-fluoromethyl-ethoxy)-4-nitro-benzonitrile
CID 58413384
6-Fluoro-3-methoxy-2-nitrobenzonitrile
CID 68865448
3-[(3,5-Difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 91122466
1-Ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 118269554

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile?
The IUPAC name of 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile (CID 113445119) is 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile.
What is the SMILES notation for 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile?
The canonical SMILES for 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile is N#Cc1cccc(OC2CC(CN)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile?
The InChIKey is COOOYFVISYAOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-6-8-4-10(5-8)18-11-3-1-2-9(7-14)12(11)15(16)17/h1-3,8,10H,4-6,13H2.
What are the key properties of 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile?
3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)cyclobutyl]oxy-2-nitrobenzonitrile is sourced from PubChem (CID 113445119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).