4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

C15H17ClN2O6 — CID 120542903

IUPAC4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H17ClN2O6/c16-12-8-11(18(22)23)2-1-10(12)7-13(19)17-9-15(14(20)21)3-5-24-6-4-15/h1-2,8H,3-7,9H2,(H,17,19)(H,20,21)
InChIKeyNFFODTDHPMDVRH-UHFFFAOYSA-N
MW356.76 g/mol
LogP1.79
Rot. Bonds6

About 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542903) has the molecular formula C15H17ClN2O6 and a molecular weight of 356.76 g/mol. Its IUPAC name is 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542903
Molecular FormulaC15H17ClN2O6
Molecular Weight356.76 g/mol
Exact Mass356.08
IUPAC Name4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H17ClN2O6/c16-12-8-11(18(22)23)2-1-10(12)7-13(19)17-9-15(14(20)21)3-5-24-6-4-15/h1-2,8H,3-7,9H2,(H,17,19)(H,20,21)
InChIKeyNFFODTDHPMDVRH-UHFFFAOYSA-N
XLogP1.79
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 51.79
H-Bond Donors ≤ 52
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'}

Analyze 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-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-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542782
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120542903) is 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1Cl)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is NFFODTDHPMDVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O6/c16-12-8-11(18(22)23)2-1-10(12)7-13(19)17-9-15(14(20)21)3-5-24-6-4-15/h1-2,8H,3-7,9H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 356.76 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).