N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide

C13H12N4O — CID 103997742

IUPACN,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H12N4O/c14-3-5-17(6-4-15)13(18)10-1-2-11-8-16-9-12(11)7-10/h1-2,7,16H,5-6,8-9H2
InChIKeyAJHJMNKMVZJEAX-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.78
Rot. Bonds3

About N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide

N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103997742) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103997742
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESN#CCN(CC#N)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H12N4O/c14-3-5-17(6-4-15)13(18)10-1-2-11-8-16-9-12(11)7-10/h1-2,7,16H,5-6,8-9H2
InChIKeyAJHJMNKMVZJEAX-UHFFFAOYSA-N
XLogP0.78
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phthalimidine
CID 10199
2-(3-Methoxypropyl)-3-Oxo-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 20854918
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanenitrile
CID 352169
3-Oxo-2-Piperidin-4-Yl-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 24937836
2-Methyl-2,3-dihydro-1H-isoindol-1-one
CID 220657
2-(3-Oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 2833078
2-Cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 5309879
[4-(Pyrrolidine-1-carbonyl)phenyl]methanamine
CID 16227894
4-Phthalimidobutyronitrile
CID 260950
2-[2-(2-oxo-1,2-dihydropyridin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 464267
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
N-(2-cyclohex-1-en-1-ylethyl)-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 16194355

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103997742) is N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide is N#CCN(CC#N)C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is AJHJMNKMVZJEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-3-5-17(6-4-15)13(18)10-1-2-11-8-16-9-12(11)7-10/h1-2,7,16H,5-6,8-9H2.
What are the key properties of N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103997742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).