(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile

C22H17N3O — CID 162529313

IUPAC(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile
SMILESC/C=C(\C#N)CN1Cc2c(ccc3ccc(-c4ccccn4)cc23)C1=O
InChIInChI=1S/C22H17N3O/c1-2-15(12-23)13-25-14-20-18(22(25)26)9-8-16-6-7-17(11-19(16)20)21-5-3-4-10-24-21/h2-11H,13-14H2,1H3/b15-2+
InChIKeyLYWMXVXWJPSJEU-RSSMCMFDSA-N
MW339.40 g/mol
LogP4.33
Rot. Bonds3

About (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile

(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile (PubChem CID 162529313) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile
PubChem CID162529313
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile
SMILESC/C=C(\C#N)CN1Cc2c(ccc3ccc(-c4ccccn4)cc23)C1=O
InChIInChI=1S/C22H17N3O/c1-2-15(12-23)13-25-14-20-18(22(25)26)9-8-16-6-7-17(11-19(16)20)21-5-3-4-10-24-21/h2-11H,13-14H2,1H3/b15-2+
InChIKeyLYWMXVXWJPSJEU-RSSMCMFDSA-N
XLogP4.33
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile with MolForge

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Related Compounds

2-[[2-methyl-3-(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)propanoyl]amino]acetic acid
CID 162529460
2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide
CID 162528790
(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
2-[[4-amino-3-oxo-7-(3-pyridin-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528691
2-[[8-(5-fluoro-2-pyridinyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
CID 162529140
9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline
CID 155364563
4-(3,6-dipyridin-2-ylcarbazol-9-yl)pyridine-2,6-dicarbonitrile
CID 155332666
2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
CID 162528376
2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529125
2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528921
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528788
2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide
CID 162529327

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile (CID 162529313) is (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile is C/C=C(\C#N)CN1Cc2c(ccc3ccc(-c4ccccn4)cc23)C1=O.
What is the InChIKey of (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile?
The InChIKey is LYWMXVXWJPSJEU-RSSMCMFDSA-N. The full InChI is InChI=1S/C22H17N3O/c1-2-15(12-23)13-25-14-20-18(22(25)26)9-8-16-6-7-17(11-19(16)20)21-5-3-4-10-24-21/h2-11H,13-14H2,1H3/b15-2+.
What are the key properties of (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile?
(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile has a molecular weight of 339.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile is sourced from PubChem (CID 162529313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).