5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid

C13H13N3O5 — CID 115499958

IUPAC5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
SMILESN#Cc1cc(NCC2CCC(C(=O)O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c14-6-8-5-9(1-3-11(8)16(19)20)15-7-10-2-4-12(21-10)13(17)18/h1,3,5,10,12,15H,2,4,7H2,(H,17,18)
InChIKeyXVMOHNYZZTUTET-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.51
Rot. Bonds5

About 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid

5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid (PubChem CID 115499958) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
PubChem CID115499958
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
SMILESN#Cc1cc(NCC2CCC(C(=O)O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c14-6-8-5-9(1-3-11(8)16(19)20)15-7-10-2-4-12(21-10)13(17)18/h1,3,5,10,12,15H,2,4,7H2,(H,17,18)
InChIKeyXVMOHNYZZTUTET-UHFFFAOYSA-N
XLogP1.51
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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

5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid
CID 107791351
5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid
CID 113320504
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile
CID 99718901
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380696
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103239714

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid (CID 115499958) is 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid is N#Cc1cc(NCC2CCC(C(=O)O)O2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid?
The InChIKey is XVMOHNYZZTUTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-6-8-5-9(1-3-11(8)16(19)20)15-7-10-2-4-12(21-10)13(17)18/h1,3,5,10,12,15H,2,4,7H2,(H,17,18).
What are the key properties of 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid?
5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 115499958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).