3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde

C11H9FN2O3 — CID 168957479

IUPAC3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde
SMILESCCn1c(=O)[nH]c2c(F)c(C=O)ccc2c1=O
InChIInChI=1S/C11H9FN2O3/c1-2-14-10(16)7-4-3-6(5-15)8(12)9(7)13-11(14)17/h3-5H,2H2,1H3,(H,13,17)
InChIKeyCMELJXRJUIZKMC-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.66
Rot. Bonds2

About 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde

3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde (PubChem CID 168957479) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde
PubChem CID168957479
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde
SMILESCCn1c(=O)[nH]c2c(F)c(C=O)ccc2c1=O
InChIInChI=1S/C11H9FN2O3/c1-2-14-10(16)7-4-3-6(5-15)8(12)9(7)13-11(14)17/h3-5H,2H2,1H3,(H,13,17)
InChIKeyCMELJXRJUIZKMC-UHFFFAOYSA-N
XLogP0.66
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-ethyl-8-fluoro-7-(hydroxymethyl)-1H-quinazoline-2,4-dione
CID 168900246
3-ethyl-6-fluoro-8-methoxy-1H-quinazoline-2,4-dione
CID 114589090
7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 118498697
8-bromo-3-ethyl-6-methyl-1H-quinazoline-2,4-dione
CID 114588912
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
CID 55810946
6-chloro-3-ethyl-1H-quinazoline-2,4-dione
CID 94075078
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
8-methoxy-3-propyl-1H-quinazoline-2,4-dione
CID 117261902
3-(2-aminoethyl)-8-fluoro-1H-quinazoline-2,4-dione
CID 117263314
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
CID 131218775
3-ethyl-4,7-dimethyl-1H-benzimidazol-2-one
CID 141284807
5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 168900134

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde?
The IUPAC name of 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde (CID 168957479) is 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde.
What is the SMILES notation for 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde?
The canonical SMILES for 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde is CCn1c(=O)[nH]c2c(F)c(C=O)ccc2c1=O.
What is the InChIKey of 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde?
The InChIKey is CMELJXRJUIZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-2-14-10(16)7-4-3-6(5-15)8(12)9(7)13-11(14)17/h3-5H,2H2,1H3,(H,13,17).
What are the key properties of 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde?
3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde has a molecular weight of 236.20 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde is sourced from PubChem (CID 168957479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).