3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H13N7O — CID 169344111

IUPAC3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(N2Cc3ccccc3C2=O)cc1)c1nn[nH]n1
InChIInChI=1S/C18H13N7O/c19-9-13(17-21-23-24-22-17)10-20-14-5-7-15(8-6-14)25-11-12-3-1-2-4-16(12)18(25)26/h1-8,10,20H,11H2,(H,21,22,23,24)
InChIKeyZPHHMXCTFHVBQX-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.34
Rot. Bonds4

About 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344111) has the molecular formula C18H13N7O and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344111
Molecular FormulaC18H13N7O
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(N2Cc3ccccc3C2=O)cc1)c1nn[nH]n1
InChIInChI=1S/C18H13N7O/c19-9-13(17-21-23-24-22-17)10-20-14-5-7-15(8-6-14)25-11-12-3-1-2-4-16(12)18(25)26/h1-8,10,20H,11H2,(H,21,22,23,24)
InChIKeyZPHHMXCTFHVBQX-UHFFFAOYSA-N
XLogP2.34
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344111) is 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(N2Cc3ccccc3C2=O)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZPHHMXCTFHVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O/c19-9-13(17-21-23-24-22-17)10-20-14-5-7-15(8-6-14)25-11-12-3-1-2-4-16(12)18(25)26/h1-8,10,20H,11H2,(H,21,22,23,24).
What are the key properties of 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 343.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).