1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione

C11H8ClN3O4 — CID 79580591

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H8ClN3O4/c12-8-1-2-9(15(18)19)7(5-8)6-14-4-3-10(16)13-11(14)17/h1-5H,6H2,(H,13,16,17)
InChIKeyLCNTYQMSTQIZOB-UHFFFAOYSA-N
MW281.66 g/mol
LogP1.15
Rot. Bonds3

About 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione

1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 79580591) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
PubChem CID79580591
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H8ClN3O4/c12-8-1-2-9(15(18)19)7(5-8)6-14-4-3-10(16)13-11(14)17/h1-5H,6H2,(H,13,16,17)
InChIKeyLCNTYQMSTQIZOB-UHFFFAOYSA-N
XLogP1.15
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 51.15
H-Bond Donors ≤ 51
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

[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 79580068
3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 115669198
1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625210
1-[(5-chloro-2-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 79580942
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 79580932
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 66398888
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione (CID 79580591) is 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione is O=c1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is LCNTYQMSTQIZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-8-1-2-9(15(18)19)7(5-8)6-14-4-3-10(16)13-11(14)17/h1-5H,6H2,(H,13,16,17).
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione?
1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 281.66 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 79580591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).