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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Related Compounds

6-chloro-3-[1-(propan-2-ylideneamino)oxyethenyl]-4-pyridin-2-yl-1H-quinolin-2-one
CID 142993430
(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol
CID 142993401
4-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1H-quinoline-6-carbonitrile
CID 136597520
4-phenyl-3-prop-1-en-2-yl-1H-quinolin-2-one
CID 142303338
2-(hydroxymethyl)-3-phenyl-1H-indole-5-carbonitrile
CID 24792662
6-bromo-3-ethanehydrazonoyl-4-phenyl-1H-quinolin-2-one
CID 135954546
4-[6-(4-cyanophenyl)-2,8-dihydroxy-5,11-dihydroindolo[3,2-b]carbazol-12-yl]benzonitrile
CID 174178952
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzonitrile
CID 67449491
2,3-dimethyl-1H-indole-5-carbonitrile
CID 15483079
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
6-cyano-4-oxo-1H-quinoline-2-carboxylic acid
CID 21099564
12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile
CID 147368491

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).