N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C13H11ClN2O2 — CID 106539486

IUPACN-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESC=C(Cl)CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C13H11ClN2O2/c1-8(14)6-16-13-10-5-12-11(17-7-18-12)4-9(10)2-3-15-13/h2-5H,1,6-7H2,(H,15,16)
InChIKeyKHPWSDIRSZQHJT-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.13
Rot. Bonds3

About N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106539486) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106539486
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC NameN-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESC=C(Cl)CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C13H11ClN2O2/c1-8(14)6-16-13-10-5-12-11(17-7-18-12)4-9(10)2-3-15-13/h2-5H,1,6-7H2,(H,15,16)
InChIKeyKHPWSDIRSZQHJT-UHFFFAOYSA-N
XLogP3.13
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

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Related Compounds

2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N-[[1-(chloromethyl)cyclopropyl]methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543011
N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106542769
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357
N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
CID 106238731
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
CID 106539492
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
CID 106541078

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106539486) is N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is C=C(Cl)CNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is KHPWSDIRSZQHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-8(14)6-16-13-10-5-12-11(17-7-18-12)4-9(10)2-3-15-13/h2-5H,1,6-7H2,(H,15,16).
What are the key properties of N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 262.70 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106539486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).