(2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile

C10H7N3O — CID 90474653

IUPAC(2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile
SMILESN#C/C=C1/Nc2ccccc2NC1=O
InChIInChI=1S/C10H7N3O/c11-6-5-9-10(14)13-8-4-2-1-3-7(8)12-9/h1-5,12H,(H,13,14)/b9-5+
InChIKeyKNQRYDWDIMUVMO-WEVVVXLNSA-N
MW185.19 g/mol
LogP1.46
Rot. Bonds

About (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile

(2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile (PubChem CID 90474653) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile
PubChem CID90474653
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name(2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile
SMILESN#C/C=C1/Nc2ccccc2NC1=O
InChIInChI=1S/C10H7N3O/c11-6-5-9-10(14)13-8-4-2-1-3-7(8)12-9/h1-5,12H,(H,13,14)/b9-5+
InChIKeyKNQRYDWDIMUVMO-WEVVVXLNSA-N
XLogP1.46
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile (CID 90474653) is (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile is N#C/C=C1/Nc2ccccc2NC1=O.
What is the InChIKey of (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile?
The InChIKey is KNQRYDWDIMUVMO-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H7N3O/c11-6-5-9-10(14)13-8-4-2-1-3-7(8)12-9/h1-5,12H,(H,13,14)/b9-5+.
What are the key properties of (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile?
(2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile has a molecular weight of 185.19 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetonitrile is sourced from PubChem (CID 90474653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).