1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid

C10H11N3O4 — CID 122064571

IUPAC1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])c(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C10H11N3O4/c11-7-1-2-8(13(16)17)9(3-7)12-4-6(5-12)10(14)15/h1-3,6H,4-5,11H2,(H,14,15)
InChIKeyLXNYXVLEXBZLPQ-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.70
Rot. Bonds3

About 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid

1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid (PubChem CID 122064571) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
PubChem CID122064571
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])c(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C10H11N3O4/c11-7-1-2-8(13(16)17)9(3-7)12-4-6(5-12)10(14)15/h1-3,6H,4-5,11H2,(H,14,15)
InChIKeyLXNYXVLEXBZLPQ-UHFFFAOYSA-N
XLogP0.70
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
CID 90327098
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
CID 122159827
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
4-nitro-3-[(3R)-3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)piperidin-1-yl]aniline
CID 125141397
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid (CID 122064571) is 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid is Nc1ccc([N+](=O)[O-])c(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid?
The InChIKey is LXNYXVLEXBZLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c11-7-1-2-8(13(16)17)9(3-7)12-4-6(5-12)10(14)15/h1-3,6H,4-5,11H2,(H,14,15).
What are the key properties of 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid?
1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 122064571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).