[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate

C10H10N4O4 — CID 71524516

IUPAC[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)O[C@H](CN=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N4O4/c1-7(15)18-10(6-12-13-11)8-2-4-9(5-3-8)14(16)17/h2-5,10H,6H2,1H3/t10-/m1/s1
InChIKeyUUGPFNTYGHLIOE-SNVBAGLBSA-N
MW250.21 g/mol
LogP2.51
Rot. Bonds5

About [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate

[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate (PubChem CID 71524516) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
PubChem CID71524516
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)O[C@H](CN=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N4O4/c1-7(15)18-10(6-12-13-11)8-2-4-9(5-3-8)14(16)17/h2-5,10H,6H2,1H3/t10-/m1/s1
InChIKeyUUGPFNTYGHLIOE-SNVBAGLBSA-N
XLogP2.51
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate 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

[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
CID 174538612
[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate
CID 90455458
[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate
CID 59667652
[2-[acetyl(propan-2-yl)amino]-1-(4-nitrophenyl)ethyl] acetate
CID 551802
[(1R)-2-azido-1-(6-methyl-2-pyridinyl)ethyl] acetate
CID 86600247
1-(1,3-diazidopropyl)-4-nitrobenzene
CID 11586833
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
CID 135064135
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate?
The IUPAC name of [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate (CID 71524516) is [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate.
What is the SMILES notation for [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate?
The canonical SMILES for [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate is CC(=O)O[C@H](CN=[N+]=[N-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate?
The InChIKey is UUGPFNTYGHLIOE-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-7(15)18-10(6-12-13-11)8-2-4-9(5-3-8)14(16)17/h2-5,10H,6H2,1H3/t10-/m1/s1.
What are the key properties of [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate?
[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate has a molecular weight of 250.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate is sourced from PubChem (CID 71524516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).