amino N-[chloro(oxiran-2-yl)methyl]carbamate

C4H7ClN2O3 — CID 174813337

IUPACamino N-[chloro(oxiran-2-yl)methyl]carbamate
SMILESNOC(=O)NC(Cl)C1CO1
InChIInChI=1S/C4H7ClN2O3/c5-3(2-1-9-2)7-4(8)10-6/h2-3H,1,6H2,(H,7,8)
InChIKeyPDQXVZGTMZPVFW-UHFFFAOYSA-N
MW166.56 g/mol
LogP-0.45
Rot. Bonds2

About amino N-[chloro(oxiran-2-yl)methyl]carbamate

amino N-[chloro(oxiran-2-yl)methyl]carbamate (PubChem CID 174813337) has the molecular formula C4H7ClN2O3 and a molecular weight of 166.56 g/mol. Its IUPAC name is amino N-[chloro(oxiran-2-yl)methyl]carbamate.

Molecular Properties

Compound Nameamino N-[chloro(oxiran-2-yl)methyl]carbamate
PubChem CID174813337
Molecular FormulaC4H7ClN2O3
Molecular Weight166.56 g/mol
Exact Mass166.01
IUPAC Nameamino N-[chloro(oxiran-2-yl)methyl]carbamate
SMILESNOC(=O)NC(Cl)C1CO1
InChIInChI=1S/C4H7ClN2O3/c5-3(2-1-9-2)7-4(8)10-6/h2-3H,1,6H2,(H,7,8)
InChIKeyPDQXVZGTMZPVFW-UHFFFAOYSA-N
XLogP-0.45
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.56
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze amino N-[chloro(oxiran-2-yl)methyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of amino N-[chloro(oxiran-2-yl)methyl]carbamate?
The IUPAC name of amino N-[chloro(oxiran-2-yl)methyl]carbamate (CID 174813337) is amino N-[chloro(oxiran-2-yl)methyl]carbamate.
What is the SMILES notation for amino N-[chloro(oxiran-2-yl)methyl]carbamate?
The canonical SMILES for amino N-[chloro(oxiran-2-yl)methyl]carbamate is NOC(=O)NC(Cl)C1CO1.
What is the InChIKey of amino N-[chloro(oxiran-2-yl)methyl]carbamate?
The InChIKey is PDQXVZGTMZPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2O3/c5-3(2-1-9-2)7-4(8)10-6/h2-3H,1,6H2,(H,7,8).
What are the key properties of amino N-[chloro(oxiran-2-yl)methyl]carbamate?
amino N-[chloro(oxiran-2-yl)methyl]carbamate has a molecular weight of 166.56 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[chloro(oxiran-2-yl)methyl]carbamate is sourced from PubChem (CID 174813337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).