5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid

C14H13N3O3 — CID 107791351

IUPAC5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid
SMILESN#Cc1ccc(NCC2CCC(C(=O)O)O2)cc1C#N
InChIInChI=1S/C14H13N3O3/c15-6-9-1-2-11(5-10(9)7-16)17-8-12-3-4-13(20-12)14(18)19/h1-2,5,12-13,17H,3-4,8H2,(H,18,19)
InChIKeyIAQMCMJQBPJYBH-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.47
Rot. Bonds4

About 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid

5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid (PubChem CID 107791351) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid
PubChem CID107791351
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid
SMILESN#Cc1ccc(NCC2CCC(C(=O)O)O2)cc1C#N
InChIInChI=1S/C14H13N3O3/c15-6-9-1-2-11(5-10(9)7-16)17-8-12-3-4-13(20-12)14(18)19/h1-2,5,12-13,17H,3-4,8H2,(H,18,19)
InChIKeyIAQMCMJQBPJYBH-UHFFFAOYSA-N
XLogP1.47
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115499958
5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid
CID 113320504
N-(cyclopropylmethyl)-2-(3,4-dicyanoanilino)acetamide
CID 67011238
N-cyclohexyl-2-(3,4-dicyanoanilino)acetamide
CID 104918996
5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 172582938
5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxolane-2-carboxylic acid
CID 137015890
5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
CID 114901123
3-(3,4-dicyanoanilino)propanamide
CID 107789225
5-[(5-chloro-2-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687943
5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103239714
5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 103203816

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid (CID 107791351) is 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid is N#Cc1ccc(NCC2CCC(C(=O)O)O2)cc1C#N.
What is the InChIKey of 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid?
The InChIKey is IAQMCMJQBPJYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-6-9-1-2-11(5-10(9)7-16)17-8-12-3-4-13(20-12)14(18)19/h1-2,5,12-13,17H,3-4,8H2,(H,18,19).
What are the key properties of 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid?
5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 107791351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).