5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C13H9ClN4O4 — CID 175694917

IUPAC5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(nc[nH]c2=O)N1
InChIInChI=1S/C13H9ClN4O4/c14-8-2-1-6(3-9(8)18(21)22)7-4-10(19)17-12-11(7)13(20)16-5-15-12/h1-3,5,7H,4H2,(H2,15,16,17,19,20)
InChIKeyLFMLMSQGFQOOOI-UHFFFAOYSA-N
MW320.69 g/mol
LogP1.81
Rot. Bonds2

About 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 175694917) has the molecular formula C13H9ClN4O4 and a molecular weight of 320.69 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID175694917
Molecular FormulaC13H9ClN4O4
Molecular Weight320.69 g/mol
Exact Mass320.03
IUPAC Name5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(nc[nH]c2=O)N1
InChIInChI=1S/C13H9ClN4O4/c14-8-2-1-6(3-9(8)18(21)22)7-4-10(19)17-12-11(7)13(20)16-5-15-12/h1-3,5,7H,4H2,(H2,15,16,17,19,20)
InChIKeyLFMLMSQGFQOOOI-UHFFFAOYSA-N
XLogP1.81
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17312463
5-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 175695029
4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064133
(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577758
cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27524400
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989
7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064400
4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062722
4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063830
5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 167407850
2-amino-5-(3-chloro-4-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550473
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621063

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 175694917) is 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1CC(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(nc[nH]c2=O)N1.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LFMLMSQGFQOOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O4/c14-8-2-1-6(3-9(8)18(21)22)7-4-10(19)17-12-11(7)13(20)16-5-15-12/h1-3,5,7H,4H2,(H2,15,16,17,19,20).
What are the key properties of 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 320.69 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 175694917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).