6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile

C16H16N2O — CID 44592120

IUPAC6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIInChI=1S/C16H16N2O/c17-9-12-1-3-15-8-13(2-4-14(15)7-12)11-19-16-5-6-18-10-16/h1-4,7-8,16,18H,5-6,10-11H2/t16-/m0/s1
InChIKeyKZMOSMDAUNHNBH-INIZCTEOSA-N
MW252.32 g/mol
LogP2.59
Rot. Bonds3

About 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile

6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile (PubChem CID 44592120) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile
PubChem CID44592120
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIInChI=1S/C16H16N2O/c17-9-12-1-3-15-8-13(2-4-14(15)7-12)11-19-16-5-6-18-10-16/h1-4,7-8,16,18H,5-6,10-11H2/t16-/m0/s1
InChIKeyKZMOSMDAUNHNBH-INIZCTEOSA-N
XLogP2.59
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile (CID 44592120) is 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile is N#Cc1ccc2cc(CO[C@H]3CCNC3)ccc2c1.
What is the InChIKey of 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile?
The InChIKey is KZMOSMDAUNHNBH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16N2O/c17-9-12-1-3-15-8-13(2-4-14(15)7-12)11-19-16-5-6-18-10-16/h1-4,7-8,16,18H,5-6,10-11H2/t16-/m0/s1.
What are the key properties of 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile?
6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-pyrrolidin-3-yl]oxymethyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 44592120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).