2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one

C5H4ClN3O3 — CID 135813684

IUPAC2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one
SMILESCc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H4ClN3O3/c1-2-3(9(11)12)4(10)8-5(6)7-2/h1H3,(H,7,8,10)
InChIKeyGNXOLOBSWUZOEF-UHFFFAOYSA-N
MW189.56 g/mol
LogP0.64
Rot. Bonds1

About 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one

2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one (PubChem CID 135813684) has the molecular formula C5H4ClN3O3 and a molecular weight of 189.56 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one
PubChem CID135813684
Molecular FormulaC5H4ClN3O3
Molecular Weight189.56 g/mol
Exact Mass188.99
IUPAC Name2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one
SMILESCc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H4ClN3O3/c1-2-3(9(11)12)4(10)8-5(6)7-2/h1H3,(H,7,8,10)
InChIKeyGNXOLOBSWUZOEF-UHFFFAOYSA-N
XLogP0.64
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.56
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one (CID 135813684) is 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one is Cc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one?
The InChIKey is GNXOLOBSWUZOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O3/c1-2-3(9(11)12)4(10)8-5(6)7-2/h1H3,(H,7,8,10).
What are the key properties of 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one?
2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one has a molecular weight of 189.56 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135813684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).