(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one

C20H21Cl2N7O4 — CID 135765294

About (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one (PubChem CID 135765294) has the molecular formula C20H21Cl2N7O4 and a molecular weight of 494.34 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one.

Molecular Properties

• Compound Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
• PubChem CID: 135765294
• Molecular Formula: C20H21Cl2N7O4
• Molecular Weight: 494.34 g/mol
• Exact Mass: 493.10
• IUPAC Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
• SMILES: CN(Cc1ccc(Cl)nc1)C1=CC(=O)OC1.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C11H11ClN2O2.C9H10ClN5O2/c1-14(9-4-11(15)16-7-9)6-8-2-3-10(12)13-5-8;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-5H,6-7H2,1H3;1-2,5H,3-4,6H2,(H,11,13)
• InChIKey: JKOZORNVQKBUNB-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 126.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.34
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?

The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one (CID 135765294) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one.

What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?

The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one is CN(Cc1ccc(Cl)nc1)C1=CC(=O)OC1.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.

What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?

The InChIKey is JKOZORNVQKBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2.C9H10ClN5O2/c1-14(9-4-11(15)16-7-9)6-8-2-3-10(12)13-5-8;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-5H,6-7H2,1H3;1-2,5H,3-4,6H2,(H,11,13).

What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one?

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one has a molecular weight of 494.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one is sourced from PubChem (CID 135765294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).