N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

C16H18Cl2N4O3 — CID 139678615

IUPACN-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N(C=Cc2ccc(Cl)c(Cl)c2)CCN1CC1CCOC1
InChIInChI=1S/C16H18Cl2N4O3/c17-14-2-1-12(9-15(14)18)3-5-20-6-7-21(16(20)19-22(23)24)10-13-4-8-25-11-13/h1-3,5,9,13H,4,6-8,10-11H2
InChIKeyDEGATYUOXMAFIF-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.17
Rot. Bonds5

About N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (PubChem CID 139678615) has the molecular formula C16H18Cl2N4O3 and a molecular weight of 385.25 g/mol. Its IUPAC name is N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
PubChem CID139678615
Molecular FormulaC16H18Cl2N4O3
Molecular Weight385.25 g/mol
Exact Mass384.08
IUPAC NameN-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N(C=Cc2ccc(Cl)c(Cl)c2)CCN1CC1CCOC1
InChIInChI=1S/C16H18Cl2N4O3/c17-14-2-1-12(9-15(14)18)3-5-20-6-7-21(16(20)19-22(23)24)10-13-4-8-25-11-13/h1-3,5,9,13H,4,6-8,10-11H2
InChIKeyDEGATYUOXMAFIF-UHFFFAOYSA-N
XLogP3.17
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (CID 139678615) is N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is O=[N+]([O-])N=C1N(C=Cc2ccc(Cl)c(Cl)c2)CCN1CC1CCOC1.
What is the InChIKey of N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The InChIKey is DEGATYUOXMAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3/c17-14-2-1-12(9-15(14)18)3-5-20-6-7-21(16(20)19-22(23)24)10-13-4-8-25-11-13/h1-3,5,9,13H,4,6-8,10-11H2.
What are the key properties of N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 385.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).