2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile

C13H7N5O2 — CID 168544035

IUPAC2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H7N5O2/c14-5-9(6-15)7-17-12-1-2-13(18(19)20)10-3-4-16-8-11(10)12/h1-4,7-8,17H
InChIKeyMUEBYIZFCHMTOH-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.49
Rot. Bonds3

About 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile

2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile (PubChem CID 168544035) has the molecular formula C13H7N5O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
PubChem CID168544035
Molecular FormulaC13H7N5O2
Molecular Weight265.23 g/mol
Exact Mass265.06
IUPAC Name2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H7N5O2/c14-5-9(6-15)7-17-12-1-2-13(18(19)20)10-3-4-16-8-11(10)12/h1-4,7-8,17H
InChIKeyMUEBYIZFCHMTOH-UHFFFAOYSA-N
XLogP2.49
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol
CID 103141941
N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
CID 171393790
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile (CID 168544035) is 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile?
The InChIKey is MUEBYIZFCHMTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O2/c14-5-9(6-15)7-17-12-1-2-13(18(19)20)10-3-4-16-8-11(10)12/h1-4,7-8,17H.
What are the key properties of 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile?
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile has a molecular weight of 265.23 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).