1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C9H9ClN4O4 — CID 123766281

IUPAC1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O4/c10-9-11-4-6(14(17)18)7(12-9)13-3-1-2-5(13)8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyHDKGRZISDCWGJY-UHFFFAOYSA-N
MW272.65 g/mol
LogP1.09
Rot. Bonds3

About 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid

1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 123766281) 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)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID123766281
Molecular FormulaC9H9ClN4O4
Molecular Weight272.65 g/mol
Exact Mass272.03
IUPAC Name1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O4/c10-9-11-4-6(14(17)18)7(12-9)13-3-1-2-5(13)8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyHDKGRZISDCWGJY-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
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)piperidine-4-carboxylic acid
CID 7147260
3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CID 114043276
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
1-(2-hydrazinyl-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 114045123
methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
CID 141261528
1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 61147514

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 123766281) is 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is HDKGRZISDCWGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O4/c10-9-11-4-6(14(17)18)7(12-9)13-3-1-2-5(13)8(15)16/h4-5H,1-3H2,(H,15,16).
What are the key properties of 1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.65 g/mol, XLogP of 1.09, 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)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123766281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).