2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C16H15N3O5 — CID 122151264

IUPAC2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(/C=C/c2cc(O)ccc2[N+](=O)[O-])ncc1C(=O)O
InChIInChI=1S/C16H15N3O5/c1-9(2)15-12(16(21)22)8-17-14(18-15)6-3-10-7-11(20)4-5-13(10)19(23)24/h3-9,20H,1-2H3,(H,21,22)/b6-3+
InChIKeyLPKZFJFRDTVNTC-ZZXKWVIFSA-N
MW329.31 g/mol
LogP3.08
Rot. Bonds5

About 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 122151264) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID122151264
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(/C=C/c2cc(O)ccc2[N+](=O)[O-])ncc1C(=O)O
InChIInChI=1S/C16H15N3O5/c1-9(2)15-12(16(21)22)8-17-14(18-15)6-3-10-7-11(20)4-5-13(10)19(23)24/h3-9,20H,1-2H3,(H,21,22)/b6-3+
InChIKeyLPKZFJFRDTVNTC-ZZXKWVIFSA-N
XLogP3.08
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167758971
2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136590648
2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154744020
2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154742682
2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
(E)-3-(5-hydroxy-2-nitrophenyl)prop-2-enamide
CID 70400933
3-ethenyl-4-nitrophenol
CID 18352402
6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533517
1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
6-hydroxy-4-propan-2-ylquinoline-3-carboxylic acid
CID 105489171
6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309512

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 122151264) is 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(/C=C/c2cc(O)ccc2[N+](=O)[O-])ncc1C(=O)O.
What is the InChIKey of 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is LPKZFJFRDTVNTC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-9(2)15-12(16(21)22)8-17-14(18-15)6-3-10-7-11(20)4-5-13(10)19(23)24/h3-9,20H,1-2H3,(H,21,22)/b6-3+.
What are the key properties of 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 329.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 122151264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).