5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione

C8H6ClN5O4 — CID 11219482

IUPAC5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cn2cnc([N+](=O)[O-])c2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C8H6ClN5O4/c9-6-4(11-8(16)12-7(6)15)1-13-2-5(10-3-13)14(17)18/h2-3H,1H2,(H2,11,12,15,16)
InChIKeySGTJZAHLXLCQGW-UHFFFAOYSA-N
MW271.62 g/mol
LogP-0.13
Rot. Bonds3

About 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione

5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 11219482) has the molecular formula C8H6ClN5O4 and a molecular weight of 271.62 g/mol. Its IUPAC name is 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID11219482
Molecular FormulaC8H6ClN5O4
Molecular Weight271.62 g/mol
Exact Mass271.01
IUPAC Name5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cn2cnc([N+](=O)[O-])c2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C8H6ClN5O4/c9-6-4(11-8(16)12-7(6)15)1-13-2-5(10-3-13)14(17)18/h2-3H,1H2,(H2,11,12,15,16)
InChIKeySGTJZAHLXLCQGW-UHFFFAOYSA-N
XLogP-0.13
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.62
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione (CID 11219482) is 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(Cn2cnc([N+](=O)[O-])c2)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is SGTJZAHLXLCQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O4/c9-6-4(11-8(16)12-7(6)15)1-13-2-5(10-3-13)14(17)18/h2-3H,1H2,(H2,11,12,15,16).
What are the key properties of 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 271.62 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(4-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11219482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).