4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid

C13H13N3O5 — CID 104717405

IUPAC4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
SMILESN#Cc1cccc(NC2(C(=O)O)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c14-8-9-2-1-3-10(11(9)16(19)20)15-13(12(17)18)4-6-21-7-5-13/h1-3,15H,4-7H2,(H,17,18)
InChIKeyYRWNHJSUHDLIPP-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.51
Rot. Bonds4

About 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid

4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid (PubChem CID 104717405) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
PubChem CID104717405
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
SMILESN#Cc1cccc(NC2(C(=O)O)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c14-8-9-2-1-3-10(11(9)16(19)20)15-13(12(17)18)4-6-21-7-5-13/h1-3,15H,4-7H2,(H,17,18)
InChIKeyYRWNHJSUHDLIPP-UHFFFAOYSA-N
XLogP1.51
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.51
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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Related Compounds

4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid
CID 113280253
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
1-(3-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 104835137
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
CID 106301126
4-(4-cyanoanilino)oxane-4-carboxylic acid
CID 78969349
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
4-(2-ethylanilino)oxane-4-carboxylic acid
CID 114992560
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid (CID 104717405) is 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid is N#Cc1cccc(NC2(C(=O)O)CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid?
The InChIKey is YRWNHJSUHDLIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-8-9-2-1-3-10(11(9)16(19)20)15-13(12(17)18)4-6-21-7-5-13/h1-3,15H,4-7H2,(H,17,18).
What are the key properties of 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid?
4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 104717405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).