2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile

C38H47Cl3N8O5 — CID 167531738

IUPAC2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile
SMILESC.C.COCc1ccc(C#N)nc1.COCc1cccnc1C#N.COCc1cccnc1Cl.COCc1cncc(Cl)c1.COCc1cncnc1Cl
InChIInChI=1S/2C8H8N2O.2C7H8ClNO.C6H7ClN2O.2CH4/c1-11-6-7-2-3-8(4-9)10-5-7;1-11-6-7-3-2-4-10-8(7)5-9;1-10-5-6-2-7(8)4-9-3-6;1-10-5-6-3-2-4-9-7(6)8;1-10-3-5-2-8-4-9-6(5)7;;/h2-3,5H,6H2,1H3;2-4H,6H2,1H3;2*2-4H,5H2,1H3;2,4H,3H2,1H3;2*1H4
InChIKeyCUFULMBLIPGSAG-UHFFFAOYSA-N
MW802.20 g/mol
LogP8.51
Rot. Bonds10

About 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile

2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile (PubChem CID 167531738) has the molecular formula C38H47Cl3N8O5 and a molecular weight of 802.20 g/mol. Its IUPAC name is 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile
PubChem CID167531738
Molecular FormulaC38H47Cl3N8O5
Molecular Weight802.20 g/mol
Exact Mass800.27
IUPAC Name2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile
SMILESC.C.COCc1ccc(C#N)nc1.COCc1cccnc1C#N.COCc1cccnc1Cl.COCc1cncc(Cl)c1.COCc1cncnc1Cl
InChIInChI=1S/2C8H8N2O.2C7H8ClNO.C6H7ClN2O.2CH4/c1-11-6-7-2-3-8(4-9)10-5-7;1-11-6-7-3-2-4-10-8(7)5-9;1-10-5-6-2-7(8)4-9-3-6;1-10-5-6-3-2-4-9-7(6)8;1-10-3-5-2-8-4-9-6(5)7;;/h2-3,5H,6H2,1H3;2-4H,6H2,1H3;2*2-4H,5H2,1H3;2,4H,3H2,1H3;2*1H4
InChIKeyCUFULMBLIPGSAG-UHFFFAOYSA-N
XLogP8.51
TPSA171.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.20
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile?
The IUPAC name of 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile (CID 167531738) is 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile?
The canonical SMILES for 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile is C.C.COCc1ccc(C#N)nc1.COCc1cccnc1C#N.COCc1cccnc1Cl.COCc1cncc(Cl)c1.COCc1cncnc1Cl.
What is the InChIKey of 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile?
The InChIKey is CUFULMBLIPGSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8N2O.2C7H8ClNO.C6H7ClN2O.2CH4/c1-11-6-7-2-3-8(4-9)10-5-7;1-11-6-7-3-2-4-10-8(7)5-9;1-10-5-6-2-7(8)4-9-3-6;1-10-5-6-3-2-4-9-7(6)8;1-10-3-5-2-8-4-9-6(5)7;;/h2-3,5H,6H2,1H3;2-4H,6H2,1H3;2*2-4H,5H2,1H3;2,4H,3H2,1H3;2*1H4.
What are the key properties of 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile?
2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile has a molecular weight of 802.20 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(methoxymethyl)pyridine;3-chloro-5-(methoxymethyl)pyridine;4-chloro-5-(methoxymethyl)pyrimidine;methane;3-(methoxymethyl)pyridine-2-carbonitrile;5-(methoxymethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 167531738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).