N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine

C13H13N3O2 — CID 169474504

IUPACN-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine
SMILESCNCC=Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H13N3O2/c1-14-7-2-3-10-4-5-13(16(17)18)12-9-15-8-6-11(10)12/h2-6,8-9,14H,7H2,1H3
InChIKeySUORNDLLNMPIHE-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.38
Rot. Bonds4

About N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine

N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine (PubChem CID 169474504) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine
PubChem CID169474504
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine
SMILESCNCC=Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H13N3O2/c1-14-7-2-3-10-4-5-13(16(17)18)12-9-15-8-6-11(10)12/h2-6,8-9,14H,7H2,1H3
InChIKeySUORNDLLNMPIHE-UHFFFAOYSA-N
XLogP2.38
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
CID 170479276
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170481068
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
CID 63196644

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine?
The IUPAC name of N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine (CID 169474504) is N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine.
What is the SMILES notation for N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine is CNCC=Cc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine?
The InChIKey is SUORNDLLNMPIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-14-7-2-3-10-4-5-13(16(17)18)12-9-15-8-6-11(10)12/h2-6,8-9,14H,7H2,1H3.
What are the key properties of N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine?
N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine has a molecular weight of 243.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 169474504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).