phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

C17H22N4O5 — CID 139678769

IUPACphenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1(C)CC(CN2CCN(C(=O)Oc3ccccc3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C17H22N4O5/c1-17(2)10-13(12-25-17)11-19-8-9-20(15(19)18-21(23)24)16(22)26-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyZYSMBRPXMSORSB-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.17
Rot. Bonds4

About phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (PubChem CID 139678769) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
PubChem CID139678769
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Namephenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1(C)CC(CN2CCN(C(=O)Oc3ccccc3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C17H22N4O5/c1-17(2)10-13(12-25-17)11-19-8-9-20(15(19)18-21(23)24)16(22)26-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyZYSMBRPXMSORSB-UHFFFAOYSA-N
XLogP2.17
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.17
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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Related Compounds

N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide
CID 139678684
(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678475
(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678614
(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678443
(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678817
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[1-(2-methylpropoxy)propyl]imidazolidin-2-ylidene]nitramide
CID 139678375
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678258
(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678340
N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678301
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]imidazolidin-2-ylidene]nitramide
CID 139678604
phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate
CID 46499556
N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678586

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The IUPAC name of phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (CID 139678769) is phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.
What is the SMILES notation for phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The canonical SMILES for phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is CC1(C)CC(CN2CCN(C(=O)Oc3ccccc3)C2=N[N+](=O)[O-])CO1.
What is the InChIKey of phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The InChIKey is ZYSMBRPXMSORSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-17(2)10-13(12-25-17)11-19-8-9-20(15(19)18-21(23)24)16(22)26-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is sourced from PubChem (CID 139678769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).