1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid

C11H11N3O6 — CID 66221796

IUPAC1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11N3O6/c15-11(16)8-5-12(6-8)4-7-1-2-9(13(17)18)3-10(7)14(19)20/h1-3,8H,4-6H2,(H,15,16)
InChIKeyNXPBJUYPCOJPNL-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.02
Rot. Bonds5

About 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid

1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 66221796) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
PubChem CID66221796
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11N3O6/c15-11(16)8-5-12(6-8)4-7-1-2-9(13(17)18)3-10(7)14(19)20/h1-3,8H,4-6H2,(H,15,16)
InChIKeyNXPBJUYPCOJPNL-UHFFFAOYSA-N
XLogP1.02
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
CID 81207931
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one
CID 114500202
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125433
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine
CID 4985529

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid (CID 66221796) is 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is NXPBJUYPCOJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6/c15-11(16)8-5-12(6-8)4-7-1-2-9(13(17)18)3-10(7)14(19)20/h1-3,8H,4-6H2,(H,15,16).
What are the key properties of 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid?
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 281.22 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66221796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).