N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C12H13N3O — CID 108864780

IUPACN-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C12H13N3O/c13-6-7-14-12(16)15-8-5-10-3-1-2-4-11(10)9-15/h1-4H,5,7-9H2,(H,14,16)
InChIKeyMHTMALOFDWIZCF-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.28
Rot. Bonds1

About N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108864780) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108864780
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC NameN-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C12H13N3O/c13-6-7-14-12(16)15-8-5-10-3-1-2-4-11(10)9-15/h1-4H,5,7-9H2,(H,14,16)
InChIKeyMHTMALOFDWIZCF-UHFFFAOYSA-N
XLogP1.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16645751
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 112974432
N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86937485
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108864780) is N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#CCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MHTMALOFDWIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-6-7-14-12(16)15-8-5-10-3-1-2-4-11(10)9-15/h1-4H,5,7-9H2,(H,14,16).
What are the key properties of N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 215.26 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108864780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).