2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile

C12H13N3O3 — CID 133497795

IUPAC2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
SMILESCc1ccc(N2CC(O)(CC#N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-9-2-3-10(11(6-9)15(17)18)14-7-12(16,8-14)4-5-13/h2-3,6,16H,4,7-8H2,1H3
InChIKeyOBCWCWJDSMTERG-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.37
Rot. Bonds3

About 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile (PubChem CID 133497795) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
PubChem CID133497795
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
SMILESCc1ccc(N2CC(O)(CC#N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-9-2-3-10(11(6-9)15(17)18)14-7-12(16,8-14)4-5-13/h2-3,6,16H,4,7-8H2,1H3
InChIKeyOBCWCWJDSMTERG-UHFFFAOYSA-N
XLogP1.37
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.37
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

4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 86802539
2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile
CID 133497714
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63344088
1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
CID 133389129
2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile
CID 133497858
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile (CID 133497795) is 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile is Cc1ccc(N2CC(O)(CC#N)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile?
The InChIKey is OBCWCWJDSMTERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-9-2-3-10(11(6-9)15(17)18)14-7-12(16,8-14)4-5-13/h2-3,6,16H,4,7-8H2,1H3.
What are the key properties of 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).