4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline

C15H9Cl2N3O2 — CID 911287

IUPAC4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline
SMILESO=[N+]([O-])c1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1
InChIInChI=1S/C15H9Cl2N3O2/c16-14(17)13-11-3-1-2-4-12(11)18-15(19-13)9-5-7-10(8-6-9)20(21)22/h1-8,14H
InChIKeyREJSIUIKZYMFQW-UHFFFAOYSA-N
MW334.16 g/mol
LogP4.68
Rot. Bonds3

About 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline

4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline (PubChem CID 911287) has the molecular formula C15H9Cl2N3O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline.

Molecular Properties

Compound Name4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline
PubChem CID911287
Molecular FormulaC15H9Cl2N3O2
Molecular Weight334.16 g/mol
Exact Mass333.01
IUPAC Name4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline
SMILESO=[N+]([O-])c1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1
InChIInChI=1S/C15H9Cl2N3O2/c16-14(17)13-11-3-1-2-4-12(11)18-15(19-13)9-5-7-10(8-6-9)20(21)22/h1-8,14H
InChIKeyREJSIUIKZYMFQW-UHFFFAOYSA-N
XLogP4.68
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(dichloromethyl)-2-(4-nitrophenyl)quinazoline?
The IUPAC name of 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline (CID 911287) is 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline.
What is the SMILES notation for 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline?
The canonical SMILES for 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline is O=[N+]([O-])c1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1.
What is the InChIKey of 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline?
The InChIKey is REJSIUIKZYMFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O2/c16-14(17)13-11-3-1-2-4-12(11)18-15(19-13)9-5-7-10(8-6-9)20(21)22/h1-8,14H.
What are the key properties of 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline?
4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline has a molecular weight of 334.16 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-2-(4-nitrophenyl)quinazoline is sourced from PubChem (CID 911287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).