2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid

C12H14N2O4 — CID 64616650

IUPAC2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(N2CC(CC(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8-2-3-10(11(4-8)14(17)18)13-6-9(7-13)5-12(15)16/h2-4,9H,5-7H2,1H3,(H,15,16)
InChIKeyDJGTWIAOSQOREU-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.81
Rot. Bonds4

About 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid

2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid (PubChem CID 64616650) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
PubChem CID64616650
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(N2CC(CC(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8-2-3-10(11(4-8)14(17)18)13-6-9(7-13)5-12(15)16/h2-4,9H,5-7H2,1H3,(H,15,16)
InChIKeyDJGTWIAOSQOREU-UHFFFAOYSA-N
XLogP1.81
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616845
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid
CID 64616645
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341265
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid (CID 64616650) is 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
The InChIKey is DJGTWIAOSQOREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-2-3-10(11(4-8)14(17)18)13-6-9(7-13)5-12(15)16/h2-4,9H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid?
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid has a molecular weight of 250.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).