1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione

C12H13N2O3+ — CID 122198062

IUPAC1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione
SMILESO=C1C2C=CC=CC2=[N+](CC2CC2)C(=O)N1O
InChIInChI=1S/C12H13N2O3/c15-11-9-3-1-2-4-10(9)13(7-8-5-6-8)12(16)14(11)17/h1-4,8-9,17H,5-7H2/q+1
InChIKeyHLFLBKIQBDAVPH-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.94
Rot. Bonds2

About 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione

1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 122198062) has the molecular formula C12H13N2O3+ and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione
PubChem CID122198062
Molecular FormulaC12H13N2O3+
Molecular Weight233.25 g/mol
Exact Mass233.09
IUPAC Name1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione
SMILESO=C1C2C=CC=CC2=[N+](CC2CC2)C(=O)N1O
InChIInChI=1S/C12H13N2O3/c15-11-9-3-1-2-4-10(9)13(7-8-5-6-8)12(16)14(11)17/h1-4,8-9,17H,5-7H2/q+1
InChIKeyHLFLBKIQBDAVPH-UHFFFAOYSA-N
XLogP0.94
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione (CID 122198062) is 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione is O=C1C2C=CC=CC2=[N+](CC2CC2)C(=O)N1O.
What is the InChIKey of 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is HLFLBKIQBDAVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O3/c15-11-9-3-1-2-4-10(9)13(7-8-5-6-8)12(16)14(11)17/h1-4,8-9,17H,5-7H2/q+1.
What are the key properties of 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione?
1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 233.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-hydroxy-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 122198062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).