2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile

C14H18N2O — CID 79103897

IUPAC2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(Cn2ccc(C(O)C3CC3)c2)CC1
InChIInChI=1S/C14H18N2O/c15-7-6-14(4-5-14)10-16-8-3-12(9-16)13(17)11-1-2-11/h3,8-9,11,13,17H,1-2,4-6,10H2
InChIKeyTWTKTXOGURIABL-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.63
Rot. Bonds5

About 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile

2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile (PubChem CID 79103897) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile
PubChem CID79103897
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(Cn2ccc(C(O)C3CC3)c2)CC1
InChIInChI=1S/C14H18N2O/c15-7-6-14(4-5-14)10-16-8-3-12(9-16)13(17)11-1-2-11/h3,8-9,11,13,17H,1-2,4-6,10H2
InChIKeyTWTKTXOGURIABL-UHFFFAOYSA-N
XLogP2.63
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile (CID 79103897) is 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile is N#CCC1(Cn2ccc(C(O)C3CC3)c2)CC1.
What is the InChIKey of 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile?
The InChIKey is TWTKTXOGURIABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c15-7-6-14(4-5-14)10-16-8-3-12(9-16)13(17)11-1-2-11/h3,8-9,11,13,17H,1-2,4-6,10H2.
What are the key properties of 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile?
2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 79103897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).