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

C15H16Cl2N4O4 — CID 139678555

IUPACN-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2N4O4/c16-11-1-2-12(13(17)7-11)14(22)20-5-4-19(15(20)18-21(23)24)8-10-3-6-25-9-10/h1-2,7,10H,3-6,8-9H2
InChIKeyZGHFRUDGUKMARC-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.34
Rot. Bonds4

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

N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (PubChem CID 139678555) has the molecular formula C15H16Cl2N4O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
PubChem CID139678555
Molecular FormulaC15H16Cl2N4O4
Molecular Weight387.22 g/mol
Exact Mass386.05
IUPAC NameN-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2N4O4/c16-11-1-2-12(13(17)7-11)14(22)20-5-4-19(15(20)18-21(23)24)8-10-3-6-25-9-10/h1-2,7,10H,3-6,8-9H2
InChIKeyZGHFRUDGUKMARC-UHFFFAOYSA-N
XLogP2.34
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.34
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (CID 139678555) is N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The InChIKey is ZGHFRUDGUKMARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O4/c16-11-1-2-12(13(17)7-11)14(22)20-5-4-19(15(20)18-21(23)24)8-10-3-6-25-9-10/h1-2,7,10H,3-6,8-9H2.
What are the key properties of N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 387.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).