2-(1H-indazol-6-yl)-7-nitroquinazoline

C15H9N5O2 — CID 170422945

IUPAC2-(1H-indazol-6-yl)-7-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2cnc(-c3ccc4cn[nH]c4c3)nc2c1
InChIInChI=1S/C15H9N5O2/c21-20(22)12-4-3-10-7-16-15(18-13(10)6-12)9-1-2-11-8-17-19-14(11)5-9/h1-8H,(H,17,19)
InChIKeyPVYXBFLLCCFVIY-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.08
Rot. Bonds2

About 2-(1H-indazol-6-yl)-7-nitroquinazoline

2-(1H-indazol-6-yl)-7-nitroquinazoline (PubChem CID 170422945) has the molecular formula C15H9N5O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(1H-indazol-6-yl)-7-nitroquinazoline.

Molecular Properties

Compound Name2-(1H-indazol-6-yl)-7-nitroquinazoline
PubChem CID170422945
Molecular FormulaC15H9N5O2
Molecular Weight291.27 g/mol
Exact Mass291.08
IUPAC Name2-(1H-indazol-6-yl)-7-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2cnc(-c3ccc4cn[nH]c4c3)nc2c1
InChIInChI=1S/C15H9N5O2/c21-20(22)12-4-3-10-7-16-15(18-13(10)6-12)9-1-2-11-8-17-19-14(11)5-9/h1-8H,(H,17,19)
InChIKeyPVYXBFLLCCFVIY-UHFFFAOYSA-N
XLogP3.08
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-(1H-indazol-6-yl)-7-nitroquinazoline?
The IUPAC name of 2-(1H-indazol-6-yl)-7-nitroquinazoline (CID 170422945) is 2-(1H-indazol-6-yl)-7-nitroquinazoline.
What is the SMILES notation for 2-(1H-indazol-6-yl)-7-nitroquinazoline?
The canonical SMILES for 2-(1H-indazol-6-yl)-7-nitroquinazoline is O=[N+]([O-])c1ccc2cnc(-c3ccc4cn[nH]c4c3)nc2c1.
What is the InChIKey of 2-(1H-indazol-6-yl)-7-nitroquinazoline?
The InChIKey is PVYXBFLLCCFVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2/c21-20(22)12-4-3-10-7-16-15(18-13(10)6-12)9-1-2-11-8-17-19-14(11)5-9/h1-8H,(H,17,19).
What are the key properties of 2-(1H-indazol-6-yl)-7-nitroquinazoline?
2-(1H-indazol-6-yl)-7-nitroquinazoline has a molecular weight of 291.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-6-yl)-7-nitroquinazoline is sourced from PubChem (CID 170422945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).