4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid

C12H12N4O5 — CID 103470003

IUPAC4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(c1ncc(C#N)cc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C12H12N4O5/c1-15(10-6-21-5-8(10)12(17)18)11-9(16(19)20)2-7(3-13)4-14-11/h2,4,8,10H,5-6H2,1H3,(H,17,18)
InChIKeyZSQXPGYCALBGAA-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.40
Rot. Bonds4

About 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid

4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 103470003) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID103470003
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(c1ncc(C#N)cc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C12H12N4O5/c1-15(10-6-21-5-8(10)12(17)18)11-9(16(19)20)2-7(3-13)4-14-11/h2,4,8,10H,5-6H2,1H3,(H,17,18)
InChIKeyZSQXPGYCALBGAA-UHFFFAOYSA-N
XLogP0.40
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 66238193
4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
CID 66235774
4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 115321251
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251
4-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 66235368
6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 103472842
4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66245466
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
2-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid (CID 103470003) is 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid is CN(c1ncc(C#N)cc1[N+](=O)[O-])C1COCC1C(=O)O.
What is the InChIKey of 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is ZSQXPGYCALBGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-15(10-6-21-5-8(10)12(17)18)11-9(16(19)20)2-7(3-13)4-14-11/h2,4,8,10H,5-6H2,1H3,(H,17,18).
What are the key properties of 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 103470003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).