2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile

C16H18N4 — CID 114719785

IUPAC2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile
SMILESCC1(c2cncn2-c2ccc(CC#N)cc2)CCNC1
InChIInChI=1S/C16H18N4/c1-16(7-9-18-11-16)15-10-19-12-20(15)14-4-2-13(3-5-14)6-8-17/h2-5,10,12,18H,6-7,9,11H2,1H3
InChIKeyUAPLNSGZDHPOJZ-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.19
Rot. Bonds3

About 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile

2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile (PubChem CID 114719785) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile
PubChem CID114719785
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile
SMILESCC1(c2cncn2-c2ccc(CC#N)cc2)CCNC1
InChIInChI=1S/C16H18N4/c1-16(7-9-18-11-16)15-10-19-12-20(15)14-4-2-13(3-5-14)6-8-17/h2-5,10,12,18H,6-7,9,11H2,1H3
InChIKeyUAPLNSGZDHPOJZ-UHFFFAOYSA-N
XLogP2.19
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile (CID 114719785) is 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile is CC1(c2cncn2-c2ccc(CC#N)cc2)CCNC1.
What is the InChIKey of 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile?
The InChIKey is UAPLNSGZDHPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-16(7-9-18-11-16)15-10-19-12-20(15)14-4-2-13(3-5-14)6-8-17/h2-5,10,12,18H,6-7,9,11H2,1H3.
What are the key properties of 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile?
2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 114719785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).