2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine

C18H15Cl3N6O4 — CID 11957277

IUPAC2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine
SMILESO=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H15Cl3N6O4/c19-15-3-1-12(8-22-15)10-24-5-6-25(11-13-2-4-16(20)23-9-13)18(24)14(26(28)29)7-17(21)27(30)31/h1-4,7-9H,5-6,10-11H2/b17-7+
InChIKeyILVKQWNIKHIELN-REZTVBANSA-N
MW485.72 g/mol
LogP3.90
Rot. Bonds7

About 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine

2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine (PubChem CID 11957277) has the molecular formula C18H15Cl3N6O4 and a molecular weight of 485.72 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine
PubChem CID11957277
Molecular FormulaC18H15Cl3N6O4
Molecular Weight485.72 g/mol
Exact Mass484.02
IUPAC Name2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine
SMILESO=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H15Cl3N6O4/c19-15-3-1-12(8-22-15)10-24-5-6-25(11-13-2-4-16(20)23-9-13)18(24)14(26(28)29)7-17(21)27(30)31/h1-4,7-9H,5-6,10-11H2/b17-7+
InChIKeyILVKQWNIKHIELN-REZTVBANSA-N
XLogP3.90
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine (CID 11957277) is 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine is O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine?
The InChIKey is ILVKQWNIKHIELN-REZTVBANSA-N. The full InChI is InChI=1S/C18H15Cl3N6O4/c19-15-3-1-12(8-22-15)10-24-5-6-25(11-13-2-4-16(20)23-9-13)18(24)14(26(28)29)7-17(21)27(30)31/h1-4,7-9H,5-6,10-11H2/b17-7+.
What are the key properties of 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine?
2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine has a molecular weight of 485.72 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 11957277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).