N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

C11H21N4O4P — CID 139678586

IUPACN-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1COCC1CN1CCN(P(C)(C)=O)C1=N[N+](=O)[O-]
InChIInChI=1S/C11H21N4O4P/c1-9-7-19-8-10(9)6-13-4-5-14(20(2,3)18)11(13)12-15(16)17/h9-10H,4-8H2,1-3H3
InChIKeyYWKXYNLFPKMELB-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.97
Rot. Bonds4

About N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678586) has the molecular formula C11H21N4O4P and a molecular weight of 304.29 g/mol. Its IUPAC name is N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678586
Molecular FormulaC11H21N4O4P
Molecular Weight304.29 g/mol
Exact Mass304.13
IUPAC NameN-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1COCC1CN1CCN(P(C)(C)=O)C1=N[N+](=O)[O-]
InChIInChI=1S/C11H21N4O4P/c1-9-7-19-8-10(9)6-13-4-5-14(20(2,3)18)11(13)12-15(16)17/h9-10H,4-8H2,1-3H3
InChIKeyYWKXYNLFPKMELB-UHFFFAOYSA-N
XLogP0.97
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-methyloxolan-3-yl)methyl]-3-prop-2-ynylimidazolidin-2-ylidene]nitramide
CID 139678290
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
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[2-(4-methylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678295
(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678475
N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678566
(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678443
N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678301
2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane
CID 139703004
2-[fluoro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane
CID 139702993
(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678614
(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678817

Frequently Asked Questions

What is the IUPAC name of N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678586) is N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is CC1COCC1CN1CCN(P(C)(C)=O)C1=N[N+](=O)[O-].
What is the InChIKey of N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is YWKXYNLFPKMELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N4O4P/c1-9-7-19-8-10(9)6-13-4-5-14(20(2,3)18)11(13)12-15(16)17/h9-10H,4-8H2,1-3H3.
What are the key properties of N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 304.29 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).