2H-quinazoline-3-carbonyl fluoride

C9H7FN2O — CID 87668405

IUPAC2H-quinazoline-3-carbonyl fluoride
SMILESO=C(F)N1C=c2ccccc2=NC1
InChIInChI=1S/C9H7FN2O/c10-9(13)12-5-7-3-1-2-4-8(7)11-6-12/h1-5H,6H2
InChIKeyKHFZSZQMZOLURQ-UHFFFAOYSA-N
MW178.17 g/mol
LogP0.41
Rot. Bonds

About 2H-quinazoline-3-carbonyl fluoride

2H-quinazoline-3-carbonyl fluoride (PubChem CID 87668405) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is 2H-quinazoline-3-carbonyl fluoride.

Molecular Properties

Compound Name2H-quinazoline-3-carbonyl fluoride
PubChem CID87668405
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name2H-quinazoline-3-carbonyl fluoride
SMILESO=C(F)N1C=c2ccccc2=NC1
InChIInChI=1S/C9H7FN2O/c10-9(13)12-5-7-3-1-2-4-8(7)11-6-12/h1-5H,6H2
InChIKeyKHFZSZQMZOLURQ-UHFFFAOYSA-N
XLogP0.41
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Methylquinazolinone
CID 70515486
3-Ethyl-4-imino-1,2,3,4-tetrahydroquinazolin-2-one
CID 2754868
3,4-dihydro-4-imino-3-allyl-2(1H)-quinazolinone
CID 14271361
3-Butylquinazolinone
CID 20446037
Quinazoline-3-carboxamide
CID 67260576
3-Allylquinazolinone
CID 70631189
Quinazoline-3-aldehyde
CID 129779823
7-Fluoro-3-oxoquinazolin-3-ium-2-one
CID 70179011
2-fluoro-3-methyl-2H-quinazoline
CID 150705953
2-fluoro-3,6-dimethyl-2H-quinazoline
CID 151270095
6-Fluoro-3-pent-4-enylquinazolin-2-one
CID 156703629
6-Bromo-3-methylquinazolin-2-one
CID 72710582

Frequently Asked Questions

What is the IUPAC name of 2H-quinazoline-3-carbonyl fluoride?
The IUPAC name of 2H-quinazoline-3-carbonyl fluoride (CID 87668405) is 2H-quinazoline-3-carbonyl fluoride.
What is the SMILES notation for 2H-quinazoline-3-carbonyl fluoride?
The canonical SMILES for 2H-quinazoline-3-carbonyl fluoride is O=C(F)N1C=c2ccccc2=NC1.
What is the InChIKey of 2H-quinazoline-3-carbonyl fluoride?
The InChIKey is KHFZSZQMZOLURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O/c10-9(13)12-5-7-3-1-2-4-8(7)11-6-12/h1-5H,6H2.
What are the key properties of 2H-quinazoline-3-carbonyl fluoride?
2H-quinazoline-3-carbonyl fluoride has a molecular weight of 178.17 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-quinazoline-3-carbonyl fluoride is sourced from PubChem (CID 87668405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).