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

C11H6ClN3O2 — CID 158272766

IUPAC4-chloro-6-nitro-7-prop-1-ynylquinazoline
SMILESCC#Cc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]
InChIInChI=1S/C11H6ClN3O2/c1-2-3-7-4-9-8(5-10(7)15(16)17)11(12)14-6-13-9/h4-6H,1H3
InChIKeyYLUFDGPAOYIIEN-UHFFFAOYSA-N
MW247.64 g/mol
LogP2.56
Rot. Bonds1

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 Name4-chloro-6-nitro-7-prop-1-ynylquinazoline
PubChem CID158272766
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name4-chloro-6-nitro-7-prop-1-ynylquinazoline
SMILESCC#Cc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]
InChIInChI=1S/C11H6ClN3O2/c1-2-3-7-4-9-8(5-10(7)15(16)17)11(12)14-6-13-9/h4-6H,1H3
InChIKeyYLUFDGPAOYIIEN-UHFFFAOYSA-N
XLogP2.56
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 52.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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).