2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine

C10H16ClN3O3 — CID 139702950

IUPAC2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine
SMILESCC1CC(CN2CCNC2=C(Cl)[N+](=O)[O-])CO1
InChIInChI=1S/C10H16ClN3O3/c1-7-4-8(6-17-7)5-13-3-2-12-10(13)9(11)14(15)16/h7-8,12H,2-6H2,1H3
InChIKeyZTQKJHWDPCVTOE-UHFFFAOYSA-N
MW261.71 g/mol
LogP0.96
Rot. Bonds3

About 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine

2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine (PubChem CID 139702950) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine.

Molecular Properties

Compound Name2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine
PubChem CID139702950
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC Name2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine
SMILESCC1CC(CN2CCNC2=C(Cl)[N+](=O)[O-])CO1
InChIInChI=1S/C10H16ClN3O3/c1-7-4-8(6-17-7)5-13-3-2-12-10(13)9(11)14(15)16/h7-8,12H,2-6H2,1H3
InChIKeyZTQKJHWDPCVTOE-UHFFFAOYSA-N
XLogP0.96
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine?
The IUPAC name of 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine (CID 139702950) is 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine.
What is the SMILES notation for 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine?
The canonical SMILES for 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine is CC1CC(CN2CCNC2=C(Cl)[N+](=O)[O-])CO1.
What is the InChIKey of 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine?
The InChIKey is ZTQKJHWDPCVTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O3/c1-7-4-8(6-17-7)5-13-3-2-12-10(13)9(11)14(15)16/h7-8,12H,2-6H2,1H3.
What are the key properties of 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine?
2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine has a molecular weight of 261.71 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine is sourced from PubChem (CID 139702950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).