(2S)-2-(3-methyl-4-nitrophenyl)azetidine

C10H12N2O2 — CID 130744358

IUPAC(2S)-2-(3-methyl-4-nitrophenyl)azetidine
SMILESCc1cc([C@@H]2CCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2/c1-7-6-8(9-4-5-11-9)2-3-10(7)12(13)14/h2-3,6,9,11H,4-5H2,1H3/t9-/m0/s1
InChIKeyIRWZBVANGNLBBV-VIFPVBQESA-N
MW192.22 g/mol
LogP1.94
Rot. Bonds2

About (2S)-2-(3-methyl-4-nitrophenyl)azetidine

(2S)-2-(3-methyl-4-nitrophenyl)azetidine (PubChem CID 130744358) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (2S)-2-(3-methyl-4-nitrophenyl)azetidine.

Molecular Properties

Compound Name(2S)-2-(3-methyl-4-nitrophenyl)azetidine
PubChem CID130744358
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(2S)-2-(3-methyl-4-nitrophenyl)azetidine
SMILESCc1cc([C@@H]2CCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2/c1-7-6-8(9-4-5-11-9)2-3-10(7)12(13)14/h2-3,6,9,11H,4-5H2,1H3/t9-/m0/s1
InChIKeyIRWZBVANGNLBBV-VIFPVBQESA-N
XLogP1.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-4-nitrophenyl)azetidine?
The IUPAC name of (2S)-2-(3-methyl-4-nitrophenyl)azetidine (CID 130744358) is (2S)-2-(3-methyl-4-nitrophenyl)azetidine.
What is the SMILES notation for (2S)-2-(3-methyl-4-nitrophenyl)azetidine?
The canonical SMILES for (2S)-2-(3-methyl-4-nitrophenyl)azetidine is Cc1cc([C@@H]2CCN2)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(3-methyl-4-nitrophenyl)azetidine?
The InChIKey is IRWZBVANGNLBBV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N2O2/c1-7-6-8(9-4-5-11-9)2-3-10(7)12(13)14/h2-3,6,9,11H,4-5H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-4-nitrophenyl)azetidine?
(2S)-2-(3-methyl-4-nitrophenyl)azetidine has a molecular weight of 192.22 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-4-nitrophenyl)azetidine is sourced from PubChem (CID 130744358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).