1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine

C9H6ClIN2 — CID 143953044

IUPAC1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine
SMILESC#Cc1nc(Cl)c(/C=N/C)cc1I
InChIInChI=1S/C9H6ClIN2/c1-3-8-7(11)4-6(5-12-2)9(10)13-8/h1,4-5H,2H3/b12-5+
InChIKeyMXNZSGWXRIFOOO-LFYBBSHMSA-N
MW304.52 g/mol
LogP2.37
Rot. Bonds1

About 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine

1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine (PubChem CID 143953044) has the molecular formula C9H6ClIN2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine.

Molecular Properties

Compound Name1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine
PubChem CID143953044
Molecular FormulaC9H6ClIN2
Molecular Weight304.52 g/mol
Exact Mass303.93
IUPAC Name1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine
SMILESC#Cc1nc(Cl)c(/C=N/C)cc1I
InChIInChI=1S/C9H6ClIN2/c1-3-8-7(11)4-6(5-12-2)9(10)13-8/h1,4-5H,2H3/b12-5+
InChIKeyMXNZSGWXRIFOOO-LFYBBSHMSA-N
XLogP2.37
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine?
The IUPAC name of 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine (CID 143953044) is 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine.
What is the SMILES notation for 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine?
The canonical SMILES for 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine is C#Cc1nc(Cl)c(/C=N/C)cc1I.
What is the InChIKey of 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine?
The InChIKey is MXNZSGWXRIFOOO-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H6ClIN2/c1-3-8-7(11)4-6(5-12-2)9(10)13-8/h1,4-5H,2H3/b12-5+.
What are the key properties of 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine?
1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine has a molecular weight of 304.52 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-ethynyl-5-iodo-3-pyridinyl)-N-methylmethanimine is sourced from PubChem (CID 143953044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).