1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one

C9H9ClN4O4 — CID 168663794

IUPAC1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O4/c10-9-11-2-6(14(17)18)8(12-9)13-3-5(4-15)1-7(13)16/h2,5,15H,1,3-4H2
InChIKeyROUCYDBEDBCZCI-UHFFFAOYSA-N
MW272.65 g/mol
LogP0.38
Rot. Bonds3

About 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168663794) has the molecular formula C9H9ClN4O4 and a molecular weight of 272.65 g/mol. Its IUPAC name is 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168663794
Molecular FormulaC9H9ClN4O4
Molecular Weight272.65 g/mol
Exact Mass272.03
IUPAC Name1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O4/c10-9-11-2-6(14(17)18)8(12-9)13-3-5(4-15)1-7(13)16/h2,5,15H,1,3-4H2
InChIKeyROUCYDBEDBCZCI-UHFFFAOYSA-N
XLogP0.38
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 50.38
H-Bond Donors ≤ 51
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

1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719060
1-(3-chloro-5-nitro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663840
4-(hydroxymethyl)-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168662648
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113
1-(3-bromo-5-chloro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663833
1-(2-chloro-5-iodopyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671819
4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168507973
1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508675
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
1-(5-bromo-6-chloro-3-nitro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671354
[1-(6-chloro-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682809

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168663794) is 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is ROUCYDBEDBCZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O4/c10-9-11-2-6(14(17)18)8(12-9)13-3-5(4-15)1-7(13)16/h2,5,15H,1,3-4H2.
What are the key properties of 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 272.65 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168663794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).