5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C13H10ClN3O6 — CID 142739840

IUPAC5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C13H10ClN3O6/c1-15-11(19)9(12(20)16(2)13(15)21)10(18)7-4-3-6(14)5-8(7)17(22)23/h3-5,19H,1-2H3
InChIKeyKGKHRBDCPXSQKH-UHFFFAOYSA-N
MW339.69 g/mol
LogP0.58
Rot. Bonds3

About 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 142739840) has the molecular formula C13H10ClN3O6 and a molecular weight of 339.69 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID142739840
Molecular FormulaC13H10ClN3O6
Molecular Weight339.69 g/mol
Exact Mass339.03
IUPAC Name5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C13H10ClN3O6/c1-15-11(19)9(12(20)16(2)13(15)21)10(18)7-4-3-6(14)5-8(7)17(22)23/h3-5,19H,1-2H3
InChIKeyKGKHRBDCPXSQKH-UHFFFAOYSA-N
XLogP0.58
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.69
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54005429
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
CID 13101069
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
4-chloro-N-(4-hydroxyphenyl)-N-methyl-2-nitrobenzamide
CID 28889464
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
CID 12880057

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 142739840) is 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is KGKHRBDCPXSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O6/c1-15-11(19)9(12(20)16(2)13(15)21)10(18)7-4-3-6(14)5-8(7)17(22)23/h3-5,19H,1-2H3.
What are the key properties of 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 339.69 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 142739840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).