2-(1H-pyrrol-2-ylmethoxy)benzonitrile

C12H10N2O — CID 117052814

IUPAC2-(1H-pyrrol-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccccc1OCc1ccc[nH]1
InChIInChI=1S/C12H10N2O/c13-8-10-4-1-2-6-12(10)15-9-11-5-3-7-14-11/h1-7,14H,9H2
InChIKeyHDWRBEDQHTVLTC-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.47
Rot. Bonds3

About 2-(1H-pyrrol-2-ylmethoxy)benzonitrile

2-(1H-pyrrol-2-ylmethoxy)benzonitrile (PubChem CID 117052814) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-(1H-pyrrol-2-ylmethoxy)benzonitrile
PubChem CID117052814
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-(1H-pyrrol-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccccc1OCc1ccc[nH]1
InChIInChI=1S/C12H10N2O/c13-8-10-4-1-2-6-12(10)15-9-11-5-3-7-14-11/h1-7,14H,9H2
InChIKeyHDWRBEDQHTVLTC-UHFFFAOYSA-N
XLogP2.47
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-(1H-pyrrol-2-ylmethoxy)benzonitrile (CID 117052814) is 2-(1H-pyrrol-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-(1H-pyrrol-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-(1H-pyrrol-2-ylmethoxy)benzonitrile is N#Cc1ccccc1OCc1ccc[nH]1.
What is the InChIKey of 2-(1H-pyrrol-2-ylmethoxy)benzonitrile?
The InChIKey is HDWRBEDQHTVLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c13-8-10-4-1-2-6-12(10)15-9-11-5-3-7-14-11/h1-7,14H,9H2.
What are the key properties of 2-(1H-pyrrol-2-ylmethoxy)benzonitrile?
2-(1H-pyrrol-2-ylmethoxy)benzonitrile has a molecular weight of 198.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 117052814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).