(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

C17H22N4O5 — CID 139678475

IUPAC(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCN(CC3COCC3C)C2=N[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O5/c1-12-3-5-15(6-4-12)26-17(22)20-8-7-19(16(20)18-21(23)24)9-14-11-25-10-13(14)2/h3-6,13-14H,7-11H2,1-2H3
InChIKeyQBYGDOCXSJJNMJ-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.94
Rot. Bonds4

About (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (PubChem CID 139678475) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
PubChem CID139678475
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCN(CC3COCC3C)C2=N[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O5/c1-12-3-5-15(6-4-12)26-17(22)20-8-7-19(16(20)18-21(23)24)9-14-11-25-10-13(14)2/h3-6,13-14H,7-11H2,1-2H3
InChIKeyQBYGDOCXSJJNMJ-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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

(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678443
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[2-(4-methylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678295
(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678614
phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678769
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]imidazolidin-2-ylidene]nitramide
CID 139678604
N-[1-[(4-methyloxolan-3-yl)methyl]-3-(1-propan-2-yloxypropyl)imidazolidin-2-ylidene]nitramide
CID 139678677
(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
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (CID 139678475) is (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is Cc1ccc(OC(=O)N2CCN(CC3COCC3C)C2=N[N+](=O)[O-])cc1.
What is the InChIKey of (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The InChIKey is QBYGDOCXSJJNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-12-3-5-15(6-4-12)26-17(22)20-8-7-19(16(20)18-21(23)24)9-14-11-25-10-13(14)2/h3-6,13-14H,7-11H2,1-2H3.
What are the key properties of (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is sourced from PubChem (CID 139678475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).