2-amino-8-chloroquinazoline-4-carboxylic acid

C9H6ClN3O2 — CID 105481373

IUPAC2-amino-8-chloroquinazoline-4-carboxylic acid
SMILESNc1nc(C(=O)O)c2cccc(Cl)c2n1
InChIInChI=1S/C9H6ClN3O2/c10-5-3-1-2-4-6(5)12-9(11)13-7(4)8(14)15/h1-3H,(H,14,15)(H2,11,12,13)
InChIKeyIJXMXEMTRVAXKB-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.56
Rot. Bonds1

About 2-amino-8-chloroquinazoline-4-carboxylic acid

2-amino-8-chloroquinazoline-4-carboxylic acid (PubChem CID 105481373) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 2-amino-8-chloroquinazoline-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-8-chloroquinazoline-4-carboxylic acid
PubChem CID105481373
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name2-amino-8-chloroquinazoline-4-carboxylic acid
SMILESNc1nc(C(=O)O)c2cccc(Cl)c2n1
InChIInChI=1S/C9H6ClN3O2/c10-5-3-1-2-4-6(5)12-9(11)13-7(4)8(14)15/h1-3H,(H,14,15)(H2,11,12,13)
InChIKeyIJXMXEMTRVAXKB-UHFFFAOYSA-N
XLogP1.56
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-chloroquinazoline-4-carboxylic acid?
The IUPAC name of 2-amino-8-chloroquinazoline-4-carboxylic acid (CID 105481373) is 2-amino-8-chloroquinazoline-4-carboxylic acid.
What is the SMILES notation for 2-amino-8-chloroquinazoline-4-carboxylic acid?
The canonical SMILES for 2-amino-8-chloroquinazoline-4-carboxylic acid is Nc1nc(C(=O)O)c2cccc(Cl)c2n1.
What is the InChIKey of 2-amino-8-chloroquinazoline-4-carboxylic acid?
The InChIKey is IJXMXEMTRVAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-5-3-1-2-4-6(5)12-9(11)13-7(4)8(14)15/h1-3H,(H,14,15)(H2,11,12,13).
What are the key properties of 2-amino-8-chloroquinazoline-4-carboxylic acid?
2-amino-8-chloroquinazoline-4-carboxylic acid has a molecular weight of 223.62 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-chloroquinazoline-4-carboxylic acid is sourced from PubChem (CID 105481373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).