prop-2-enyl N-isoquinolin-1-ylcarbamate

C13H12N2O2 — CID 141028209

IUPACprop-2-enyl N-isoquinolin-1-ylcarbamate
SMILESC=CCOC(=O)Nc1nccc2ccccc12
InChIInChI=1S/C13H12N2O2/c1-2-9-17-13(16)15-12-11-6-4-3-5-10(11)7-8-14-12/h2-8H,1,9H2,(H,14,15,16)
InChIKeyITWZDRAEFFHASW-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.97
Rot. Bonds3

About prop-2-enyl N-isoquinolin-1-ylcarbamate

prop-2-enyl N-isoquinolin-1-ylcarbamate (PubChem CID 141028209) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is prop-2-enyl N-isoquinolin-1-ylcarbamate.

Molecular Properties

Compound Nameprop-2-enyl N-isoquinolin-1-ylcarbamate
PubChem CID141028209
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameprop-2-enyl N-isoquinolin-1-ylcarbamate
SMILESC=CCOC(=O)Nc1nccc2ccccc12
InChIInChI=1S/C13H12N2O2/c1-2-9-17-13(16)15-12-11-6-4-3-5-10(11)7-8-14-12/h2-8H,1,9H2,(H,14,15,16)
InChIKeyITWZDRAEFFHASW-UHFFFAOYSA-N
XLogP2.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate
CID 141028210
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
N-(2-but-3-enoxyethyl)isoquinolin-1-amine
CID 106405181
N-isoquinolin-1-yl-2-methoxybenzamide
CID 53439282
prop-2-enyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 108574875
tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate
CID 20794986
ethane;isoquinolin-1-ylhydrazine
CID 142316933
N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide
CID 58842701
1-naphthalen-1-yl-3-prop-2-enoxyurea
CID 4604383
N-[4-(isoquinolin-1-ylamino)quinazolin-2-yl]-4-oxobut-2-enamide
CID 90999149
N-phenylisoquinolin-1-amine
CID 613037
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-isoquinolin-1-ylcarbamate?
The IUPAC name of prop-2-enyl N-isoquinolin-1-ylcarbamate (CID 141028209) is prop-2-enyl N-isoquinolin-1-ylcarbamate.
What is the SMILES notation for prop-2-enyl N-isoquinolin-1-ylcarbamate?
The canonical SMILES for prop-2-enyl N-isoquinolin-1-ylcarbamate is C=CCOC(=O)Nc1nccc2ccccc12.
What is the InChIKey of prop-2-enyl N-isoquinolin-1-ylcarbamate?
The InChIKey is ITWZDRAEFFHASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-9-17-13(16)15-12-11-6-4-3-5-10(11)7-8-14-12/h2-8H,1,9H2,(H,14,15,16).
What are the key properties of prop-2-enyl N-isoquinolin-1-ylcarbamate?
prop-2-enyl N-isoquinolin-1-ylcarbamate has a molecular weight of 228.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-isoquinolin-1-ylcarbamate is sourced from PubChem (CID 141028209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).