(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

C16H18Cl2N4O5 — CID 139678386

IUPAC(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1CC(CN2CCN(C(=O)Oc3ccc(Cl)c(Cl)c3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C16H18Cl2N4O5/c1-10-6-11(9-26-10)8-20-4-5-21(15(20)19-22(24)25)16(23)27-12-2-3-13(17)14(18)7-12/h2-3,7,10-11H,4-6,8-9H2,1H3
InChIKeyBAIAJYYMCZWEMG-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.08
Rot. Bonds4

About (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (PubChem CID 139678386) has the molecular formula C16H18Cl2N4O5 and a molecular weight of 417.25 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
PubChem CID139678386
Molecular FormulaC16H18Cl2N4O5
Molecular Weight417.25 g/mol
Exact Mass416.07
IUPAC Name(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1CC(CN2CCN(C(=O)Oc3ccc(Cl)c(Cl)c3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C16H18Cl2N4O5/c1-10-6-11(9-26-10)8-20-4-5-21(15(20)19-22(24)25)16(23)27-12-2-3-13(17)14(18)7-12/h2-3,7,10-11H,4-6,8-9H2,1H3
InChIKeyBAIAJYYMCZWEMG-UHFFFAOYSA-N
XLogP3.08
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (CID 139678386) is (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is CC1CC(CN2CCN(C(=O)Oc3ccc(Cl)c(Cl)c3)C2=N[N+](=O)[O-])CO1.
What is the InChIKey of (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The InChIKey is BAIAJYYMCZWEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O5/c1-10-6-11(9-26-10)8-20-4-5-21(15(20)19-22(24)25)16(23)27-12-2-3-13(17)14(18)7-12/h2-3,7,10-11H,4-6,8-9H2,1H3.
What are the key properties of (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate has a molecular weight of 417.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is sourced from PubChem (CID 139678386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).