3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione

C12H10ClN3O4 — CID 63800342

IUPAC3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C12H10ClN3O4/c1-14-5-4-11(17)15(12(14)18)7-8-2-3-9(13)10(6-8)16(19)20/h2-6H,7H2,1H3
InChIKeySHDJLSJCDVNQBM-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.16
Rot. Bonds3

About 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione

3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 63800342) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione
PubChem CID63800342
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C12H10ClN3O4/c1-14-5-4-11(17)15(12(14)18)7-8-2-3-9(13)10(6-8)16(19)20/h2-6H,7H2,1H3
InChIKeySHDJLSJCDVNQBM-UHFFFAOYSA-N
XLogP1.16
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.16
H-Bond Donors ≤ 50
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-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 10759546
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253
3-[(4-chloro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340486
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione
CID 63799630
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873581
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine
CID 63480223
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione (CID 63800342) is 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is SHDJLSJCDVNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-14-5-4-11(17)15(12(14)18)7-8-2-3-9(13)10(6-8)16(19)20/h2-6H,7H2,1H3.
What are the key properties of 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione?
3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 295.68 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 63800342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).