1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine

C11H12ClN3O2 — CID 53440300

IUPAC1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
SMILESO=[N+]([O-])C=C1NCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O2/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(14)8-15(16)17/h1-4,8,13H,5-7H2
InChIKeyKATOGIJHEDYLRI-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine

1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine (PubChem CID 53440300) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
PubChem CID53440300
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
SMILESO=[N+]([O-])C=C1NCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O2/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(14)8-15(16)17/h1-4,8,13H,5-7H2
InChIKeyKATOGIJHEDYLRI-UHFFFAOYSA-N
XLogP1.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine (CID 53440300) is 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine is O=[N+]([O-])C=C1NCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine?
The InChIKey is KATOGIJHEDYLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(14)8-15(16)17/h1-4,8,13H,5-7H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine?
1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine has a molecular weight of 253.69 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine is sourced from PubChem (CID 53440300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).