4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid

C12H12N4O5 — CID 66249714

IUPAC4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H12N4O5/c1-12(11(17)18)6-21-5-9(12)15-10-7(3-13)2-8(4-14-10)16(19)20/h2,4,9H,5-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyCDVNRXRMXCGIJE-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.76
Rot. Bonds4

About 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249714) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249714
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H12N4O5/c1-12(11(17)18)6-21-5-9(12)15-10-7(3-13)2-8(4-14-10)16(19)20/h2,4,9H,5-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyCDVNRXRMXCGIJE-UHFFFAOYSA-N
XLogP0.76
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
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

3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66248927
2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 79869946
3-methyl-4-(3-nitroanilino)oxolane-3-carboxylic acid
CID 66248149
3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid
CID 66248342
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
CID 115321252
3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66249715
1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445700
2-(2-adamantylamino)-5-nitropyridine-3-carbonitrile
CID 15207366
4-[(5-fluoropyrimidin-2-yl)amino]-3-methyloxolane-3-carboxylic acid
CID 104605960
2-(azepan-4-ylamino)-5-nitropyridine-3-carbonitrile
CID 107173872
2-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 60678014
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid (CID 66249714) is 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is CDVNRXRMXCGIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-12(11(17)18)6-21-5-9(12)15-10-7(3-13)2-8(4-14-10)16(19)20/h2,4,9H,5-6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).