N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C17H14N2O — CID 64891483

IUPACN-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESN#Cc1cccc(CNC(=O)C2Cc3ccccc32)c1
InChIInChI=1S/C17H14N2O/c18-10-12-4-3-5-13(8-12)11-19-17(20)16-9-14-6-1-2-7-15(14)16/h1-8,16H,9,11H2,(H,19,20)
InChIKeyPVTGNIRHXJCNDZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.51
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 64891483) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID64891483
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC NameN-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESN#Cc1cccc(CNC(=O)C2Cc3ccccc32)c1
InChIInChI=1S/C17H14N2O/c18-10-12-4-3-5-13(8-12)11-19-17(20)16-9-14-6-1-2-7-15(14)16/h1-8,16H,9,11H2,(H,19,20)
InChIKeyPVTGNIRHXJCNDZ-UHFFFAOYSA-N
XLogP2.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394329
N-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76887453
(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 129358444
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzonitrile
CID 43181888
N-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 61150664
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 64891483) is N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is N#Cc1cccc(CNC(=O)C2Cc3ccccc32)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is PVTGNIRHXJCNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c18-10-12-4-3-5-13(8-12)11-19-17(20)16-9-14-6-1-2-7-15(14)16/h1-8,16H,9,11H2,(H,19,20).
What are the key properties of N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 64891483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).