4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile

C22H16N4O2 — CID 142993455

IUPAC4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile
SMILESC=C(ON=C(C)C)c1c(-c2ccc(C#N)cc2)c2cc(C#N)ccc2[nH]c1=O
InChIInChI=1S/C22H16N4O2/c1-13(2)26-28-14(3)20-21(17-7-4-15(11-23)5-8-17)18-10-16(12-24)6-9-19(18)25-22(20)27/h4-10H,3H2,1-2H3,(H,25,27)
InChIKeyMFYRDQKFXALZIP-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.32
Rot. Bonds4

About 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile

4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile (PubChem CID 142993455) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile
PubChem CID142993455
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile
SMILESC=C(ON=C(C)C)c1c(-c2ccc(C#N)cc2)c2cc(C#N)ccc2[nH]c1=O
InChIInChI=1S/C22H16N4O2/c1-13(2)26-28-14(3)20-21(17-7-4-15(11-23)5-8-17)18-10-16(12-24)6-9-19(18)25-22(20)27/h4-10H,3H2,1-2H3,(H,25,27)
InChIKeyMFYRDQKFXALZIP-UHFFFAOYSA-N
XLogP4.32
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile (CID 142993455) is 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile is C=C(ON=C(C)C)c1c(-c2ccc(C#N)cc2)c2cc(C#N)ccc2[nH]c1=O.
What is the InChIKey of 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile?
The InChIKey is MFYRDQKFXALZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-13(2)26-28-14(3)20-21(17-7-4-15(11-23)5-8-17)18-10-16(12-24)6-9-19(18)25-22(20)27/h4-10H,3H2,1-2H3,(H,25,27).
What are the key properties of 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile?
4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile has a molecular weight of 368.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-oxo-3-[1-(propan-2-ylideneamino)oxyethenyl]-1H-quinoline-6-carbonitrile is sourced from PubChem (CID 142993455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).