(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide

C12H14ClN5O3 — CID 91212945

About (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide (PubChem CID 91212945) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

• Compound Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
• PubChem CID: 91212945
• Molecular Formula: C12H14ClN5O3
• Molecular Weight: 311.73 g/mol
• Exact Mass: 311.08
• IUPAC Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
• SMILES: CC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]
• InChI: InChI=1S/C12H14ClN5O3/c1-9(19)7-16-4-5-17(12(16)15-18(20)21)8-10-2-3-11(13)14-6-10/h2-3,6H,4-5,7-8H2,1H3/b15-12-
• InChIKey: XJVAEPNBUBGQDA-QINSGFPZSA-N
• XLogP: 0.99
• TPSA: 91.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.73
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?

The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide (CID 91212945) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide.

What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?

The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide is CC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-].

What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?

The InChIKey is XJVAEPNBUBGQDA-QINSGFPZSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-9(19)7-16-4-5-17(12(16)15-18(20)21)8-10-2-3-11(13)14-6-10/h2-3,6H,4-5,7-8H2,1H3/b15-12-.

What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 311.73 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 91212945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).