3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione

C16H13N3O5 — CID 100999365

IUPAC3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione
SMILESC#CCCCn1ccc(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C16H13N3O5/c1-2-3-4-10-17-11-9-14(20)18(16(17)22)15(21)12-5-7-13(8-6-12)19(23)24/h1,5-9,11H,3-4,10H2
InChIKeyAUIUYBWACRGJMO-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.02
Rot. Bonds5

About 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione

3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione (PubChem CID 100999365) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione
PubChem CID100999365
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione
SMILESC#CCCCn1ccc(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C16H13N3O5/c1-2-3-4-10-17-11-9-14(20)18(16(17)22)15(21)12-5-7-13(8-6-12)19(23)24/h1,5-9,11H,3-4,10H2
InChIKeyAUIUYBWACRGJMO-UHFFFAOYSA-N
XLogP1.02
TPSA104.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-hept-6-ynylpyridin-2-one
CID 101440080
1-(4-nitrophenyl)prop-2-yn-1-one
CID 3080787
1,4-bis(pent-4-ynyl)pyrazine-2,3-dione
CID 101440091
[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate
CID 25267894
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid
CID 82898260
1-(2,3-dihydroxypropyl)-3-hex-5-ynylpyrimidine-2,4-dione
CID 58979959
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 43520066
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione?
The IUPAC name of 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione (CID 100999365) is 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione?
The canonical SMILES for 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione is C#CCCCn1ccc(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione?
The InChIKey is AUIUYBWACRGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-2-3-4-10-17-11-9-14(20)18(16(17)22)15(21)12-5-7-13(8-6-12)19(23)24/h1,5-9,11H,3-4,10H2.
What are the key properties of 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione?
3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione has a molecular weight of 327.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrobenzoyl)-1-pent-4-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 100999365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).