6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid

C14H12N2O4 — CID 12535849

IUPAC6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid
SMILESC=CCOc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H12N2O4/c1-2-7-20-11-6-4-3-5-9(11)12-15-8-10(14(18)19)13(17)16-12/h2-6,8H,1,7H2,(H,18,19)(H,15,16,17)
InChIKeyDLUHBQNBHLIWLV-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.70
Rot. Bonds5

About 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid

6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 12535849) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID12535849
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid
SMILESC=CCOc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H12N2O4/c1-2-7-20-11-6-4-3-5-9(11)12-15-8-10(14(18)19)13(17)16-12/h2-6,8H,1,7H2,(H,18,19)(H,15,16,17)
InChIKeyDLUHBQNBHLIWLV-UHFFFAOYSA-N
XLogP1.70
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2,5-bis(2-prop-2-enoxyphenyl)-1,3,4-oxadiazole
CID 10404642
6-oxo-2-(2,4,5-trimethylphenyl)-1H-pyrimidine-5-carboxylic acid
CID 116865013
2-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 107923917
2-prop-2-enoxybenzenecarboperoxoic acid
CID 88627610
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155531751
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
2-[2-(2-methoxyphenyl)-1H-imidazol-5-yl]acetic acid
CID 82289480
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid (CID 12535849) is 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid is C=CCOc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DLUHBQNBHLIWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-2-7-20-11-6-4-3-5-9(11)12-15-8-10(14(18)19)13(17)16-12/h2-6,8H,1,7H2,(H,18,19)(H,15,16,17).
What are the key properties of 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2-prop-2-enoxyphenyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 12535849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).