N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

C16H19N5O5 — CID 139678759

IUPACN-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N(C=Cc2ccccc2[N+](=O)[O-])CCN1CC1CCOC1
InChIInChI=1S/C16H19N5O5/c22-20(23)15-4-2-1-3-14(15)5-7-18-8-9-19(16(18)17-21(24)25)11-13-6-10-26-12-13/h1-5,7,13H,6,8-12H2
InChIKeyXZXKKPRFBUXCJE-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.77
Rot. Bonds6

About N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (PubChem CID 139678759) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
PubChem CID139678759
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC NameN-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N(C=Cc2ccccc2[N+](=O)[O-])CCN1CC1CCOC1
InChIInChI=1S/C16H19N5O5/c22-20(23)15-4-2-1-3-14(15)5-7-18-8-9-19(16(18)17-21(24)25)11-13-6-10-26-12-13/h1-5,7,13H,6,8-12H2
InChIKeyXZXKKPRFBUXCJE-UHFFFAOYSA-N
XLogP1.77
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.77
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-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678509
N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678615
N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678560
N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678702
N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678345
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678258
(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678817
(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678340
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678802
N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide
CID 139678421
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (CID 139678759) is N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is O=[N+]([O-])N=C1N(C=Cc2ccccc2[N+](=O)[O-])CCN1CC1CCOC1.
What is the InChIKey of N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The InChIKey is XZXKKPRFBUXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c22-20(23)15-4-2-1-3-14(15)5-7-18-8-9-19(16(18)17-21(24)25)11-13-6-10-26-12-13/h1-5,7,13H,6,8-12H2.
What are the key properties of N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 361.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).