1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid

C12H14N2O5 — CID 80737855

IUPAC1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
SMILESCCOc1cc(N2CC(C(=O)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-2-19-11-4-9(3-10(5-11)14(17)18)13-6-8(7-13)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyMBRXMCZTECVUJO-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.51
Rot. Bonds5

About 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid

1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid (PubChem CID 80737855) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
PubChem CID80737855
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
SMILESCCOc1cc(N2CC(C(=O)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-2-19-11-4-9(3-10(5-11)14(17)18)13-6-8(7-13)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyMBRXMCZTECVUJO-UHFFFAOYSA-N
XLogP1.51
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.51
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-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325385
(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683914
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 80744420
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 80743587
[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
CID 80744262

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid (CID 80737855) is 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid is CCOc1cc(N2CC(C(=O)O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid?
The InChIKey is MBRXMCZTECVUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-19-11-4-9(3-10(5-11)14(17)18)13-6-8(7-13)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid?
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 80737855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).