N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide

C22H16N2O2 — CID 9193770

IUPACN-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide
SMILESN#CCc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H16N2O2/c23-14-13-15-9-11-16(12-10-15)24-22(25)21-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)21/h1-12,21H,13H2,(H,24,25)
InChIKeyZOIDTGUGTCNQQR-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.63
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide

N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide (PubChem CID 9193770) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide
PubChem CID9193770
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC NameN-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide
SMILESN#CCc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H16N2O2/c23-14-13-15-9-11-16(12-10-15)24-22(25)21-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)21/h1-12,21H,13H2,(H,24,25)
InChIKeyZOIDTGUGTCNQQR-UHFFFAOYSA-N
XLogP4.63
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide (CID 9193770) is N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide is N#CCc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide?
The InChIKey is ZOIDTGUGTCNQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c23-14-13-15-9-11-16(12-10-15)24-22(25)21-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)21/h1-12,21H,13H2,(H,24,25).
What are the key properties of N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide?
N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 9193770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).