5-chloro-6-nitroquinazoline

C8H4ClN3O2 — CID 119085116

IUPAC5-chloro-6-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2ncncc2c1Cl
InChIInChI=1S/C8H4ClN3O2/c9-8-5-3-10-4-11-6(5)1-2-7(8)12(13)14/h1-4H
InChIKeyJQPHEAHLCJCSJY-UHFFFAOYSA-N
MW209.59 g/mol
LogP2.19
Rot. Bonds1

About 5-chloro-6-nitroquinazoline

5-chloro-6-nitroquinazoline (PubChem CID 119085116) has the molecular formula C8H4ClN3O2 and a molecular weight of 209.59 g/mol. Its IUPAC name is 5-chloro-6-nitroquinazoline.

Molecular Properties

Compound Name5-chloro-6-nitroquinazoline
PubChem CID119085116
Molecular FormulaC8H4ClN3O2
Molecular Weight209.59 g/mol
Exact Mass209.00
IUPAC Name5-chloro-6-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2ncncc2c1Cl
InChIInChI=1S/C8H4ClN3O2/c9-8-5-3-10-4-11-6(5)1-2-7(8)12(13)14/h1-4H
InChIKeyJQPHEAHLCJCSJY-UHFFFAOYSA-N
XLogP2.19
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.59
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 5081716
CID 5081716
CID 11695129
CID 11695129
CID 18315615
CID 18315615
CID 17832700
CID 17832700
CID 830680
CID 830680
CID 10609358
CID 10609358
CID 10640649
CID 10640649
CID 11356257
CID 11356257
CID 11458471
CID 11458471
CID 12703366
CID 12703366
CID 1479552
CID 1479552
CID 71578842
CID 71578842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-nitroquinazoline?
The IUPAC name of 5-chloro-6-nitroquinazoline (CID 119085116) is 5-chloro-6-nitroquinazoline.
What is the SMILES notation for 5-chloro-6-nitroquinazoline?
The canonical SMILES for 5-chloro-6-nitroquinazoline is O=[N+]([O-])c1ccc2ncncc2c1Cl.
What is the InChIKey of 5-chloro-6-nitroquinazoline?
The InChIKey is JQPHEAHLCJCSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2/c9-8-5-3-10-4-11-6(5)1-2-7(8)12(13)14/h1-4H.
What are the key properties of 5-chloro-6-nitroquinazoline?
5-chloro-6-nitroquinazoline has a molecular weight of 209.59 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-nitroquinazoline is sourced from PubChem (CID 119085116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).