3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol

C13H18N2O4 — CID 80743413

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

About 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol

3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol (PubChem CID 80743413) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
PubChem CID80743413
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
SMILESCC(C)Oc1cc(N2CC(C)(O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9(2)19-12-5-10(4-11(6-12)15(17)18)14-7-13(3,16)8-14/h4-6,9,16H,7-8H2,1-3H3
InChIKeyVEZZJVFXWNTMER-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

1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol
CID 80743561
3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol
CID 83012387
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-ol
CID 114680943
3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
CID 80743111
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-amine
CID 80743265
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
CID 80743530
3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
CID 112649631
2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine
CID 80744341
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol?
The IUPAC name of 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol (CID 80743413) is 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol.
What is the SMILES notation for 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol?
The canonical SMILES for 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol is CC(C)Oc1cc(N2CC(C)(O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol?
The InChIKey is VEZZJVFXWNTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)19-12-5-10(4-11(6-12)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-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol?
3-methyl-1-(3-nitro-5-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-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol is sourced from PubChem (CID 80743413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).