1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile

C12H13ClN2O3 — CID 114284183

IUPAC1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile
SMILESCOC1(C#N)CCN(C(=O)c2ccoc2Cl)CC1
InChIInChI=1S/C12H13ClN2O3/c1-17-12(8-14)3-5-15(6-4-12)11(16)9-2-7-18-10(9)13/h2,7H,3-6H2,1H3
InChIKeyAJDKHURAXOHCMY-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.08
Rot. Bonds2

About 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile

1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile (PubChem CID 114284183) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile
PubChem CID114284183
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile
SMILESCOC1(C#N)CCN(C(=O)c2ccoc2Cl)CC1
InChIInChI=1S/C12H13ClN2O3/c1-17-12(8-14)3-5-15(6-4-12)11(16)9-2-7-18-10(9)13/h2,7H,3-6H2,1H3
InChIKeyAJDKHURAXOHCMY-UHFFFAOYSA-N
XLogP2.08
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile?
The IUPAC name of 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile (CID 114284183) is 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile?
The canonical SMILES for 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile is COC1(C#N)CCN(C(=O)c2ccoc2Cl)CC1.
What is the InChIKey of 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile?
The InChIKey is AJDKHURAXOHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-17-12(8-14)3-5-15(6-4-12)11(16)9-2-7-18-10(9)13/h2,7H,3-6H2,1H3.
What are the key properties of 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile?
1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile has a molecular weight of 268.70 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorofuran-3-carbonyl)-4-methoxypiperidine-4-carbonitrile is sourced from PubChem (CID 114284183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).