2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline

C15H12N4O2 — CID 167772581

IUPAC2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline
SMILESCn1cc(/C=C/c2ccc3cc([N+](=O)[O-])ccc3n2)cn1
InChIInChI=1S/C15H12N4O2/c1-18-10-11(9-16-18)2-4-13-5-3-12-8-14(19(20)21)6-7-15(12)17-13/h2-10H,1H3/b4-2+
InChIKeyBIQOERBDEIKAHE-DUXPYHPUSA-N
MW280.29 g/mol
LogP3.05
Rot. Bonds3

About 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline

2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline (PubChem CID 167772581) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline.

Molecular Properties

Compound Name2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline
PubChem CID167772581
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline
SMILESCn1cc(/C=C/c2ccc3cc([N+](=O)[O-])ccc3n2)cn1
InChIInChI=1S/C15H12N4O2/c1-18-10-11(9-16-18)2-4-13-5-3-12-8-14(19(20)21)6-7-15(12)17-13/h2-10H,1H3/b4-2+
InChIKeyBIQOERBDEIKAHE-DUXPYHPUSA-N
XLogP3.05
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.05
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-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline?
The IUPAC name of 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline (CID 167772581) is 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline.
What is the SMILES notation for 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline?
The canonical SMILES for 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline is Cn1cc(/C=C/c2ccc3cc([N+](=O)[O-])ccc3n2)cn1.
What is the InChIKey of 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline?
The InChIKey is BIQOERBDEIKAHE-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-18-10-11(9-16-18)2-4-13-5-3-12-8-14(19(20)21)6-7-15(12)17-13/h2-10H,1H3/b4-2+.
What are the key properties of 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline?
2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline has a molecular weight of 280.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-6-nitroquinoline is sourced from PubChem (CID 167772581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).