2-(6-nitroquinazolin-4-yl)acetonitrile

C10H6N4O2 — CID 64590288

IUPAC2-(6-nitroquinazolin-4-yl)acetonitrile
SMILESN#CCc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H6N4O2/c11-4-3-10-8-5-7(14(15)16)1-2-9(8)12-6-13-10/h1-2,5-6H,3H2
InChIKeyNYGFQNQBTSLXJV-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.60
Rot. Bonds2

About 2-(6-nitroquinazolin-4-yl)acetonitrile

2-(6-nitroquinazolin-4-yl)acetonitrile (PubChem CID 64590288) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-(6-nitroquinazolin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-nitroquinazolin-4-yl)acetonitrile
PubChem CID64590288
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name2-(6-nitroquinazolin-4-yl)acetonitrile
SMILESN#CCc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H6N4O2/c11-4-3-10-8-5-7(14(15)16)1-2-9(8)12-6-13-10/h1-2,5-6H,3H2
InChIKeyNYGFQNQBTSLXJV-UHFFFAOYSA-N
XLogP1.60
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(6-nitroquinazolin-4-yl)acetonitrile?
The IUPAC name of 2-(6-nitroquinazolin-4-yl)acetonitrile (CID 64590288) is 2-(6-nitroquinazolin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-nitroquinazolin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-nitroquinazolin-4-yl)acetonitrile is N#CCc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(6-nitroquinazolin-4-yl)acetonitrile?
The InChIKey is NYGFQNQBTSLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c11-4-3-10-8-5-7(14(15)16)1-2-9(8)12-6-13-10/h1-2,5-6H,3H2.
What are the key properties of 2-(6-nitroquinazolin-4-yl)acetonitrile?
2-(6-nitroquinazolin-4-yl)acetonitrile has a molecular weight of 214.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitroquinazolin-4-yl)acetonitrile is sourced from PubChem (CID 64590288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).