2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid

C13H7N3O3 — CID 114650585

IUPAC2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cccn1-c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H7N3O3/c14-7-9-2-1-5-16(9)13-15-10-4-3-8(12(17)18)6-11(10)19-13/h1-6H,(H,17,18)
InChIKeyPATKBUDPELLDSS-UHFFFAOYSA-N
MW253.22 g/mol
LogP2.19
Rot. Bonds2

About 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid

2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 114650585) has the molecular formula C13H7N3O3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID114650585
Molecular FormulaC13H7N3O3
Molecular Weight253.22 g/mol
Exact Mass253.05
IUPAC Name2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cccn1-c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H7N3O3/c14-7-9-2-1-5-16(9)13-15-10-4-3-8(12(17)18)6-11(10)19-13/h1-6H,(H,17,18)
InChIKeyPATKBUDPELLDSS-UHFFFAOYSA-N
XLogP2.19
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid (CID 114650585) is 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid is N#Cc1cccn1-c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is PATKBUDPELLDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O3/c14-7-9-2-1-5-16(9)13-15-10-4-3-8(12(17)18)6-11(10)19-13/h1-6H,(H,17,18).
What are the key properties of 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 114650585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).