4-chloro-6-nitro-7-prop-1-ynylquinazoline

C₁₁H₆ClN₃O₂ — CID 158272766

About 4-chloro-6-nitro-7-prop-1-ynylquinazoline

4-chloro-6-nitro-7-prop-1-ynylquinazoline (PubChem CID 158272766) has the molecular formula C₁₁H₆ClN₃O₂ and a molecular weight of 247.64 g/mol. Its IUPAC name is 4-chloro-6-nitro-7-prop-1-ynylquinazoline.

Molecular Properties

• Compound Name: 4-chloro-6-nitro-7-prop-1-ynylquinazoline
• PubChem CID: 158272766
• Molecular Formula: C₁₁H₆ClN₃O₂
• Molecular Weight: 247.64 g/mol
• Exact Mass: 247.01
• IUPAC Name: 4-chloro-6-nitro-7-prop-1-ynylquinazoline
• SMILES: CC#Cc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H6ClN3O2/c1-2-3-7-4-9-8(5-10(7)15(16)17)11(12)14-6-13-9/h4-6H,1H3
• InChIKey: YLUFDGPAOYIIEN-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 68.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-nitro-7-prop-1-ynylquinazoline?

The IUPAC name of 4-chloro-6-nitro-7-prop-1-ynylquinazoline (CID 158272766) is 4-chloro-6-nitro-7-prop-1-ynylquinazoline.

What is the SMILES notation for 4-chloro-6-nitro-7-prop-1-ynylquinazoline?

The canonical SMILES for 4-chloro-6-nitro-7-prop-1-ynylquinazoline is CC#Cc1cc2ncnc(Cl)c2cc1[N+](=O)[O-].

What is the InChIKey of 4-chloro-6-nitro-7-prop-1-ynylquinazoline?

The InChIKey is YLUFDGPAOYIIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c1-2-3-7-4-9-8(5-10(7)15(16)17)11(12)14-6-13-9/h4-6H,1H3.

What are the key properties of 4-chloro-6-nitro-7-prop-1-ynylquinazoline?

4-chloro-6-nitro-7-prop-1-ynylquinazoline has a molecular weight of 247.64 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-nitro-7-prop-1-ynylquinazoline is sourced from PubChem (CID 158272766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158272766 — identifiers, structure, computed properties (public domain)

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