2-chloro-3-methyloxirane;formazan

C5H13ClN8O — CID 174932645

IUPAC2-chloro-3-methyloxirane;formazan
SMILESCC1OC1Cl.[H]/N=N/C=NN.[H]/N=N/C=NN
InChIInChI=1S/C3H5ClO.2CH4N4/c1-2-3(4)5-2;2*2-4-1-5-3/h2-3H,1H3;2*1-2H,3H2/b;2*4-2+,5-1?
InChIKeyIUEBCTLZGQBURZ-KIYSNALSSA-N
MW236.67 g/mol
LogP0.81
Rot. Bonds2

About 2-chloro-3-methyloxirane;formazan

2-chloro-3-methyloxirane;formazan (PubChem CID 174932645) has the molecular formula C5H13ClN8O and a molecular weight of 236.67 g/mol. Its IUPAC name is 2-chloro-3-methyloxirane;formazan.

Molecular Properties

Compound Name2-chloro-3-methyloxirane;formazan
PubChem CID174932645
Molecular FormulaC5H13ClN8O
Molecular Weight236.67 g/mol
Exact Mass236.09
IUPAC Name2-chloro-3-methyloxirane;formazan
SMILESCC1OC1Cl.[H]/N=N/C=NN.[H]/N=N/C=NN
InChIInChI=1S/C3H5ClO.2CH4N4/c1-2-3(4)5-2;2*2-4-1-5-3/h2-3H,1H3;2*1-2H,3H2/b;2*4-2+,5-1?
InChIKeyIUEBCTLZGQBURZ-KIYSNALSSA-N
XLogP0.81
TPSA161.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyloxirane;formazan?
The IUPAC name of 2-chloro-3-methyloxirane;formazan (CID 174932645) is 2-chloro-3-methyloxirane;formazan.
What is the SMILES notation for 2-chloro-3-methyloxirane;formazan?
The canonical SMILES for 2-chloro-3-methyloxirane;formazan is CC1OC1Cl.[H]/N=N/C=NN.[H]/N=N/C=NN.
What is the InChIKey of 2-chloro-3-methyloxirane;formazan?
The InChIKey is IUEBCTLZGQBURZ-KIYSNALSSA-N. The full InChI is InChI=1S/C3H5ClO.2CH4N4/c1-2-3(4)5-2;2*2-4-1-5-3/h2-3H,1H3;2*1-2H,3H2/b;2*4-2+,5-1?.
What are the key properties of 2-chloro-3-methyloxirane;formazan?
2-chloro-3-methyloxirane;formazan has a molecular weight of 236.67 g/mol, XLogP of 0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyloxirane;formazan is sourced from PubChem (CID 174932645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).