2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile

C11H7N3O3S — CID 142088429

IUPAC2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2cc(S)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C11H7N3O3S/c12-2-1-6-5-13-8-4-10(18)9(14(16)17)3-7(8)11(6)15/h3-5,18H,1H2,(H,13,15)
InChIKeyZESONRMOKQZFII-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.79
Rot. Bonds2

About 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile

2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile (PubChem CID 142088429) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile
PubChem CID142088429
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2cc(S)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C11H7N3O3S/c12-2-1-6-5-13-8-4-10(18)9(14(16)17)3-7(8)11(6)15/h3-5,18H,1H2,(H,13,15)
InChIKeyZESONRMOKQZFII-UHFFFAOYSA-N
XLogP1.79
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile?
The IUPAC name of 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile (CID 142088429) is 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile is N#CCc1c[nH]c2cc(S)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile?
The InChIKey is ZESONRMOKQZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c12-2-1-6-5-13-8-4-10(18)9(14(16)17)3-7(8)11(6)15/h3-5,18H,1H2,(H,13,15).
What are the key properties of 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile?
2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile has a molecular weight of 261.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile is sourced from PubChem (CID 142088429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).