4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile

C17H13N3O — CID 146507150

IUPAC4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile
SMILESCc1cc(Nc2cc(C#N)nc3ccccc23)ccc1O
InChIInChI=1S/C17H13N3O/c1-11-8-12(6-7-17(11)21)19-16-9-13(10-18)20-15-5-3-2-4-14(15)16/h2-9,21H,1H3,(H,19,20)
InChIKeyUDOAVYJKDOANHO-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.86
Rot. Bonds2

About 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile

4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile (PubChem CID 146507150) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile
PubChem CID146507150
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile
SMILESCc1cc(Nc2cc(C#N)nc3ccccc23)ccc1O
InChIInChI=1S/C17H13N3O/c1-11-8-12(6-7-17(11)21)19-16-9-13(10-18)20-15-5-3-2-4-14(15)16/h2-9,21H,1H3,(H,19,20)
InChIKeyUDOAVYJKDOANHO-UHFFFAOYSA-N
XLogP3.86
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile?
The IUPAC name of 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile (CID 146507150) is 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile.
What is the SMILES notation for 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile?
The canonical SMILES for 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile is Cc1cc(Nc2cc(C#N)nc3ccccc23)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile?
The InChIKey is UDOAVYJKDOANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-11-8-12(6-7-17(11)21)19-16-9-13(10-18)20-15-5-3-2-4-14(15)16/h2-9,21H,1H3,(H,19,20).
What are the key properties of 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile?
4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methylanilino)quinoline-2-carbonitrile is sourced from PubChem (CID 146507150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).