1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile

C13H15BrClN3O — CID 118395024

IUPAC1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile
SMILESCOCC1(C#N)CCN(c2c(Cl)cncc2Br)CC1
InChIInChI=1S/C13H15BrClN3O/c1-19-9-13(8-16)2-4-18(5-3-13)12-10(14)6-17-7-11(12)15/h6-7H,2-5,9H2,1H3
InChIKeyVSSZBXPNKXPHFF-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.25
Rot. Bonds3

About 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile

1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile (PubChem CID 118395024) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile
PubChem CID118395024
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile
SMILESCOCC1(C#N)CCN(c2c(Cl)cncc2Br)CC1
InChIInChI=1S/C13H15BrClN3O/c1-19-9-13(8-16)2-4-18(5-3-13)12-10(14)6-17-7-11(12)15/h6-7H,2-5,9H2,1H3
InChIKeyVSSZBXPNKXPHFF-UHFFFAOYSA-N
XLogP3.25
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile (CID 118395024) is 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile is COCC1(C#N)CCN(c2c(Cl)cncc2Br)CC1.
What is the InChIKey of 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile?
The InChIKey is VSSZBXPNKXPHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-19-9-13(8-16)2-4-18(5-3-13)12-10(14)6-17-7-11(12)15/h6-7H,2-5,9H2,1H3.
What are the key properties of 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile?
1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile has a molecular weight of 344.64 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-4-pyridinyl)-4-(methoxymethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 118395024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).