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

C15H17ClN4O4 — CID 139678345

IUPACN-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=C(c1ccccc1Cl)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O4/c16-13-4-2-1-3-12(13)14(21)19-7-6-18(15(19)17-20(22)23)9-11-5-8-24-10-11/h1-4,11H,5-10H2
InChIKeyGDNXLLISRAHHDQ-UHFFFAOYSA-N
MW352.78 g/mol
LogP1.68
Rot. Bonds4

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

N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (PubChem CID 139678345) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
PubChem CID139678345
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC NameN-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESO=C(c1ccccc1Cl)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O4/c16-13-4-2-1-3-12(13)14(21)19-7-6-18(15(19)17-20(22)23)9-11-5-8-24-10-11/h1-4,11H,5-10H2
InChIKeyGDNXLLISRAHHDQ-UHFFFAOYSA-N
XLogP1.68
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 51.68
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-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (CID 139678345) is N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is O=C(c1ccccc1Cl)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The InChIKey is GDNXLLISRAHHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c16-13-4-2-1-3-12(13)14(21)19-7-6-18(15(19)17-20(22)23)9-11-5-8-24-10-11/h1-4,11H,5-10H2.
What are the key properties of N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 352.78 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).