2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid

C13H10ClN3O6 — CID 10759546

IUPAC2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20)
InChIKeySRSCMKAWNIMFBH-UHFFFAOYSA-N
MW339.69 g/mol
LogP0.70
Rot. Bonds5

About 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid

2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 10759546) has the molecular formula C13H10ClN3O6 and a molecular weight of 339.69 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID10759546
Molecular FormulaC13H10ClN3O6
Molecular Weight339.69 g/mol
Exact Mass339.03
IUPAC Name2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20)
InChIKeySRSCMKAWNIMFBH-UHFFFAOYSA-N
XLogP0.70
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.69
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 63800342
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
2-[3-(4-chloro-3-nitrophenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetic acid
CID 5224382
3-[(4-chloro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340486
(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136770
1-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)propan-2-one
CID 165048389
5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
CID 66308691
3-[(4-chloro-3-nitrophenyl)methyl]-1,3-oxazolidin-2-one
CID 43350343
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 10759546) is 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid is O=C(O)Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is SRSCMKAWNIMFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20).
What are the key properties of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 339.69 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10759546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).