4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide

C15H10N2O3 — CID 54312869

IUPAC4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1c(C(=O)Nc2ccccc2)ccc2c1OCO2
InChIInChI=1S/C15H10N2O3/c16-8-12-11(6-7-13-14(12)20-9-19-13)15(18)17-10-4-2-1-3-5-10/h1-7H,9H2,(H,17,18)
InChIKeySMCXCNZWYIFFKM-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.54
Rot. Bonds2

About 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide

4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide (PubChem CID 54312869) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide
PubChem CID54312869
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1c(C(=O)Nc2ccccc2)ccc2c1OCO2
InChIInChI=1S/C15H10N2O3/c16-8-12-11(6-7-13-14(12)20-9-19-13)15(18)17-10-4-2-1-3-5-10/h1-7H,9H2,(H,17,18)
InChIKeySMCXCNZWYIFFKM-UHFFFAOYSA-N
XLogP2.54
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide (CID 54312869) is 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide is N#Cc1c(C(=O)Nc2ccccc2)ccc2c1OCO2.
What is the InChIKey of 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is SMCXCNZWYIFFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c16-8-12-11(6-7-13-14(12)20-9-19-13)15(18)17-10-4-2-1-3-5-10/h1-7H,9H2,(H,17,18).
What are the key properties of 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide?
4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 266.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54312869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).