6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid

C11H10ClN3O5 — CID 168509177

IUPAC6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O5/c12-3-6-1-9(16)14(5-6)10-8(15(19)20)2-7(4-13-10)11(17)18/h2,4,6H,1,3,5H2,(H,17,18)
InChIKeyLOFRPVHDQKFBBL-UHFFFAOYSA-N
MW299.67 g/mol
LogP1.28
Rot. Bonds4

About 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid

6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid (PubChem CID 168509177) has the molecular formula C11H10ClN3O5 and a molecular weight of 299.67 g/mol. Its IUPAC name is 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
PubChem CID168509177
Molecular FormulaC11H10ClN3O5
Molecular Weight299.67 g/mol
Exact Mass299.03
IUPAC Name6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O5/c12-3-6-1-9(16)14(5-6)10-8(15(19)20)2-7(4-13-10)11(17)18/h2,4,6H,1,3,5H2,(H,17,18)
InChIKeyLOFRPVHDQKFBBL-UHFFFAOYSA-N
XLogP1.28
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508675
4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168507973
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
CID 168660549
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
1-(3-chloro-5-nitro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663840

Frequently Asked Questions

What is the IUPAC name of 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid (CID 168509177) is 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is LOFRPVHDQKFBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O5/c12-3-6-1-9(16)14(5-6)10-8(15(19)20)2-7(4-13-10)11(17)18/h2,4,6H,1,3,5H2,(H,17,18).
What are the key properties of 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 299.67 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 168509177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).