2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile

C14H10N4O — CID 168543664

IUPAC2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile
SMILESCOc1nccc2ccc(NC=C(C#N)C#N)cc12
InChIInChI=1S/C14H10N4O/c1-19-14-13-6-12(18-9-10(7-15)8-16)3-2-11(13)4-5-17-14/h2-6,9,18H,1H3
InChIKeyRZULAXCLNHTWBB-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.59
Rot. Bonds3

About 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile

2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile (PubChem CID 168543664) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile
PubChem CID168543664
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile
SMILESCOc1nccc2ccc(NC=C(C#N)C#N)cc12
InChIInChI=1S/C14H10N4O/c1-19-14-13-6-12(18-9-10(7-15)8-16)3-2-11(13)4-5-17-14/h2-6,9,18H,1H3
InChIKeyRZULAXCLNHTWBB-UHFFFAOYSA-N
XLogP2.59
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile (CID 168543664) is 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile is COc1nccc2ccc(NC=C(C#N)C#N)cc12.
What is the InChIKey of 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile?
The InChIKey is RZULAXCLNHTWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-19-14-13-6-12(18-9-10(7-15)8-16)3-2-11(13)4-5-17-14/h2-6,9,18H,1H3.
What are the key properties of 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile?
2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile has a molecular weight of 250.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168543664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).