4-chloro-7-nitroquinazoline

C8H4ClN3O2 — CID 830680

IUPAC4-chloro-7-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C8H4ClN3O2/c9-8-6-2-1-5(12(13)14)3-7(6)10-4-11-8/h1-4H
InChIKeyCCCGYXZEVXWXAU-UHFFFAOYSA-N
MW209.59 g/mol
LogP2.19
Rot. Bonds1

About 4-chloro-7-nitroquinazoline

4-chloro-7-nitroquinazoline (PubChem CID 830680) has the molecular formula C8H4ClN3O2 and a molecular weight of 209.59 g/mol. Its IUPAC name is 4-chloro-7-nitroquinazoline.

Molecular Properties

Compound Name4-chloro-7-nitroquinazoline
PubChem CID830680
Molecular FormulaC8H4ClN3O2
Molecular Weight209.59 g/mol
Exact Mass209.00
IUPAC Name4-chloro-7-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C8H4ClN3O2/c9-8-6-2-1-5(12(13)14)3-7(6)10-4-11-8/h1-4H
InChIKeyCCCGYXZEVXWXAU-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitroquinazoline?
The IUPAC name of 4-chloro-7-nitroquinazoline (CID 830680) is 4-chloro-7-nitroquinazoline.
What is the SMILES notation for 4-chloro-7-nitroquinazoline?
The canonical SMILES for 4-chloro-7-nitroquinazoline is O=[N+]([O-])c1ccc2c(Cl)ncnc2c1.
What is the InChIKey of 4-chloro-7-nitroquinazoline?
The InChIKey is CCCGYXZEVXWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2/c9-8-6-2-1-5(12(13)14)3-7(6)10-4-11-8/h1-4H.
What are the key properties of 4-chloro-7-nitroquinazoline?
4-chloro-7-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 4-chloro-7-nitroquinazoline is sourced from PubChem (CID 830680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).