3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol

C13H18N2O4 — CID 83012387

IUPAC3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol
SMILESCC(C)Oc1cc(N2CC(C)(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(2)19-12-6-10(4-5-11(12)15(17)18)14-7-13(3,16)8-14/h4-6,9,16H,7-8H2,1-3H3
InChIKeyDOHOWWQIMGCGIW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.95
Rot. Bonds4

About 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol

3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol (PubChem CID 83012387) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol
PubChem CID83012387
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol
SMILESCC(C)Oc1cc(N2CC(C)(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(2)19-12-6-10(4-5-11(12)15(17)18)14-7-13(3,16)8-14/h4-6,9,16H,7-8H2,1-3H3
InChIKeyDOHOWWQIMGCGIW-UHFFFAOYSA-N
XLogP1.95
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.95
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-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
CID 80743413
2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol
CID 129392585
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole
CID 83012468
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
5-amino-1-[1-(4-nitro-3-propan-2-yloxyphenyl)piperidin-4-yl]imidazole-4-carboxamide
CID 100758332
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol
CID 80743561

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol?
The IUPAC name of 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol (CID 83012387) is 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol.
What is the SMILES notation for 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol?
The canonical SMILES for 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol is CC(C)Oc1cc(N2CC(C)(O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol?
The InChIKey is DOHOWWQIMGCGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)19-12-6-10(4-5-11(12)15(17)18)14-7-13(3,16)8-14/h4-6,9,16H,7-8H2,1-3H3.
What are the key properties of 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol?
3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol has a molecular weight of 266.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol is sourced from PubChem (CID 83012387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).