2,4-dichloro-7-isocyanoquinazoline

C9H3Cl2N3 — CID 153454629

IUPAC2,4-dichloro-7-isocyanoquinazoline
SMILES[C-]#[N+]c1ccc2c(Cl)nc(Cl)nc2c1
InChIInChI=1S/C9H3Cl2N3/c1-12-5-2-3-6-7(4-5)13-9(11)14-8(6)10/h2-4H
InChIKeyYQKIDNTZFKZCJE-UHFFFAOYSA-N
MW224.05 g/mol
LogP3.49
Rot. Bonds

About 2,4-dichloro-7-isocyanoquinazoline

2,4-dichloro-7-isocyanoquinazoline (PubChem CID 153454629) has the molecular formula C9H3Cl2N3 and a molecular weight of 224.05 g/mol. Its IUPAC name is 2,4-dichloro-7-isocyanoquinazoline.

Molecular Properties

Compound Name2,4-dichloro-7-isocyanoquinazoline
PubChem CID153454629
Molecular FormulaC9H3Cl2N3
Molecular Weight224.05 g/mol
Exact Mass222.97
IUPAC Name2,4-dichloro-7-isocyanoquinazoline
SMILES[C-]#[N+]c1ccc2c(Cl)nc(Cl)nc2c1
InChIInChI=1S/C9H3Cl2N3/c1-12-5-2-3-6-7(4-5)13-9(11)14-8(6)10/h2-4H
InChIKeyYQKIDNTZFKZCJE-UHFFFAOYSA-N
XLogP3.49
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-7-isocyanoquinazoline?
The IUPAC name of 2,4-dichloro-7-isocyanoquinazoline (CID 153454629) is 2,4-dichloro-7-isocyanoquinazoline.
What is the SMILES notation for 2,4-dichloro-7-isocyanoquinazoline?
The canonical SMILES for 2,4-dichloro-7-isocyanoquinazoline is [C-]#[N+]c1ccc2c(Cl)nc(Cl)nc2c1.
What is the InChIKey of 2,4-dichloro-7-isocyanoquinazoline?
The InChIKey is YQKIDNTZFKZCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2N3/c1-12-5-2-3-6-7(4-5)13-9(11)14-8(6)10/h2-4H.
What are the key properties of 2,4-dichloro-7-isocyanoquinazoline?
2,4-dichloro-7-isocyanoquinazoline has a molecular weight of 224.05 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-7-isocyanoquinazoline is sourced from PubChem (CID 153454629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).