3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid

C10H12N4O4 — CID 66031982

IUPAC3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C10H12N4O4/c15-9(16)6-1-2-7(3-6)13-10-11-4-8(5-12-10)14(17)18/h4-7H,1-3H2,(H,15,16)(H,11,12,13)
InChIKeyCZAODYUXTSUZGJ-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.05
Rot. Bonds4

About 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid

3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid (PubChem CID 66031982) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
PubChem CID66031982
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C10H12N4O4/c15-9(16)6-1-2-7(3-6)13-10-11-4-8(5-12-10)14(17)18/h4-7H,1-3H2,(H,15,16)(H,11,12,13)
InChIKeyCZAODYUXTSUZGJ-UHFFFAOYSA-N
XLogP1.05
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid (CID 66031982) is 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is CZAODYUXTSUZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c15-9(16)6-1-2-7(3-6)13-10-11-4-8(5-12-10)14(17)18/h4-7H,1-3H2,(H,15,16)(H,11,12,13).
What are the key properties of 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid?
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66031982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).