5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C9H10N2O2 — CID 80503088

IUPAC5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESO=C(O)C1CCc2ncncc2C1
InChIInChI=1S/C9H10N2O2/c12-9(13)6-1-2-8-7(3-6)4-10-5-11-8/h4-6H,1-3H2,(H,12,13)
InChIKeyHTKSVNDNSSNKPA-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.67
Rot. Bonds1

About 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 80503088) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID80503088
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESO=C(O)C1CCc2ncncc2C1
InChIInChI=1S/C9H10N2O2/c12-9(13)6-1-2-8-7(3-6)4-10-5-11-8/h4-6H,1-3H2,(H,12,13)
InChIKeyHTKSVNDNSSNKPA-UHFFFAOYSA-N
XLogP0.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 80503088) is 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is O=C(O)C1CCc2ncncc2C1.
What is the InChIKey of 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is HTKSVNDNSSNKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-9(13)6-1-2-8-7(3-6)4-10-5-11-8/h4-6H,1-3H2,(H,12,13).
What are the key properties of 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 80503088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).