1-(3-nitrophenyl)azetidine

C9H10N2O2 — CID 58663764

IUPAC1-(3-nitrophenyl)azetidine
SMILESO=[N+]([O-])c1cccc(N2CCC2)c1
InChIInChI=1S/C9H10N2O2/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-10/h1,3-4,7H,2,5-6H2
InChIKeyGFMFQBQYOKHJIU-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.80
Rot. Bonds2

About 1-(3-nitrophenyl)azetidine

1-(3-nitrophenyl)azetidine (PubChem CID 58663764) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(3-nitrophenyl)azetidine.

Molecular Properties

Compound Name1-(3-nitrophenyl)azetidine
PubChem CID58663764
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1-(3-nitrophenyl)azetidine
SMILESO=[N+]([O-])c1cccc(N2CCC2)c1
InChIInChI=1S/C9H10N2O2/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-10/h1,3-4,7H,2,5-6H2
InChIKeyGFMFQBQYOKHJIU-UHFFFAOYSA-N
XLogP1.80
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
CID 159730458
N,4-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 113283121
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)azetidine?
The IUPAC name of 1-(3-nitrophenyl)azetidine (CID 58663764) is 1-(3-nitrophenyl)azetidine.
What is the SMILES notation for 1-(3-nitrophenyl)azetidine?
The canonical SMILES for 1-(3-nitrophenyl)azetidine is O=[N+]([O-])c1cccc(N2CCC2)c1.
What is the InChIKey of 1-(3-nitrophenyl)azetidine?
The InChIKey is GFMFQBQYOKHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-10/h1,3-4,7H,2,5-6H2.
What are the key properties of 1-(3-nitrophenyl)azetidine?
1-(3-nitrophenyl)azetidine has a molecular weight of 178.19 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)azetidine is sourced from PubChem (CID 58663764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).