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

C9H10N4O4 — CID 61147514

IUPAC1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N4O4/c14-8(15)7-2-1-3-12(7)9-10-4-6(5-11-9)13(16)17/h4-5,7H,1-3H2,(H,14,15)
InChIKeyPSZGAEPJZNBFPN-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.44
Rot. Bonds3

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

1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 61147514) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID61147514
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N4O4/c14-8(15)7-2-1-3-12(7)9-10-4-6(5-11-9)13(16)17/h4-5,7H,1-3H2,(H,14,15)
InChIKeyPSZGAEPJZNBFPN-UHFFFAOYSA-N
XLogP0.44
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.44
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

(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
1-(3-fluoro-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122058725
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 62477365
2-(5-nitropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892148
[1-(5-nitropyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 115313331
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 106748603
N-methyl-1-(5-nitropyrimidin-2-yl)piperidin-3-amine
CID 62546025

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 61147514) is 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is PSZGAEPJZNBFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c14-8(15)7-2-1-3-12(7)9-10-4-6(5-11-9)13(16)17/h4-5,7H,1-3H2,(H,14,15).
What are the key properties of 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61147514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).