2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid

C14H8F2N2O4 — CID 11515037

IUPAC2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid
SMILESN#Cc1cn(CC(=O)O)cc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C14H8F2N2O4/c15-14(16)21-11-3-1-2-9(13(11)22-14)10-6-18(7-12(19)20)5-8(10)4-17/h1-3,5-6H,7H2,(H,19,20)
InChIKeyKYYDCCQMOPCCTN-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.43
Rot. Bonds3

About 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid

2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid (PubChem CID 11515037) has the molecular formula C14H8F2N2O4 and a molecular weight of 306.22 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid
PubChem CID11515037
Molecular FormulaC14H8F2N2O4
Molecular Weight306.22 g/mol
Exact Mass306.05
IUPAC Name2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid
SMILESN#Cc1cn(CC(=O)O)cc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C14H8F2N2O4/c15-14(16)21-11-3-1-2-9(13(11)22-14)10-6-18(7-12(19)20)5-8(10)4-17/h1-3,5-6H,7H2,(H,19,20)
InChIKeyKYYDCCQMOPCCTN-UHFFFAOYSA-N
XLogP2.43
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid (CID 11515037) is 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid is N#Cc1cn(CC(=O)O)cc1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid?
The InChIKey is KYYDCCQMOPCCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O4/c15-14(16)21-11-3-1-2-9(13(11)22-14)10-6-18(7-12(19)20)5-8(10)4-17/h1-3,5-6H,7H2,(H,19,20).
What are the key properties of 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid?
2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid has a molecular weight of 306.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 11515037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).