(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide

C9H9ClN8O2 — CID 135412796

IUPAC(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
SMILES[N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
InChIInChI=1S/C9H9ClN8O2/c10-8-7(14-16-11)3-6(4-13-8)5-17-2-1-12-9(17)15-18(19)20/h3-4H,1-2,5H2,(H,12,15)
InChIKeyNBUHPUCUZWZCRU-UHFFFAOYSA-N
MW296.68 g/mol
LogP1.63
Rot. Bonds4

About (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide

(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 135412796) has the molecular formula C9H9ClN8O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID135412796
Molecular FormulaC9H9ClN8O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
SMILES[N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
InChIInChI=1S/C9H9ClN8O2/c10-8-7(14-16-11)3-6(4-13-8)5-17-2-1-12-9(17)15-18(19)20/h3-4H,1-2,5H2,(H,12,15)
InChIKeyNBUHPUCUZWZCRU-UHFFFAOYSA-N
XLogP1.63
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (CID 135412796) is (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is [N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl.
What is the InChIKey of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is NBUHPUCUZWZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN8O2/c10-8-7(14-16-11)3-6(4-13-8)5-17-2-1-12-9(17)15-18(19)20/h3-4H,1-2,5H2,(H,12,15).
What are the key properties of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 296.68 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 135412796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).