4-(azetidin-3-yl)-2-methyl-6-nitrophenol

C10H12N2O3 — CID 171408476

IUPAC4-(azetidin-3-yl)-2-methyl-6-nitrophenol
SMILESCc1cc(C2CNC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O3/c1-6-2-7(8-4-11-5-8)3-9(10(6)13)12(14)15/h2-3,8,11,13H,4-5H2,1H3
InChIKeyXNOHUEULUSBZLU-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.30
Rot. Bonds2

About 4-(azetidin-3-yl)-2-methyl-6-nitrophenol

4-(azetidin-3-yl)-2-methyl-6-nitrophenol (PubChem CID 171408476) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-methyl-6-nitrophenol.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-methyl-6-nitrophenol
PubChem CID171408476
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-(azetidin-3-yl)-2-methyl-6-nitrophenol
SMILESCc1cc(C2CNC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O3/c1-6-2-7(8-4-11-5-8)3-9(10(6)13)12(14)15/h2-3,8,11,13H,4-5H2,1H3
InChIKeyXNOHUEULUSBZLU-UHFFFAOYSA-N
XLogP1.30
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-cyclopropyl-2-methyl-6-nitrophenol
CID 12892535
4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
CID 57107290
3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride
CID 131879443
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
CID 171194223
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
4-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727
4-(methoxymethyl)-2-methyl-6-nitrophenol
CID 131500221
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
CID 63703701
(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-2-methyl-6-nitrophenol?
The IUPAC name of 4-(azetidin-3-yl)-2-methyl-6-nitrophenol (CID 171408476) is 4-(azetidin-3-yl)-2-methyl-6-nitrophenol.
What is the SMILES notation for 4-(azetidin-3-yl)-2-methyl-6-nitrophenol?
The canonical SMILES for 4-(azetidin-3-yl)-2-methyl-6-nitrophenol is Cc1cc(C2CNC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(azetidin-3-yl)-2-methyl-6-nitrophenol?
The InChIKey is XNOHUEULUSBZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6-2-7(8-4-11-5-8)3-9(10(6)13)12(14)15/h2-3,8,11,13H,4-5H2,1H3.
What are the key properties of 4-(azetidin-3-yl)-2-methyl-6-nitrophenol?
4-(azetidin-3-yl)-2-methyl-6-nitrophenol has a molecular weight of 208.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-2-methyl-6-nitrophenol is sourced from PubChem (CID 171408476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).