2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid

C13H12N4O2 — CID 115144069

IUPAC2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(Nc2ccc[nH]2)nc2ccccc21
InChIInChI=1S/C13H12N4O2/c18-12(19)8-17-10-5-2-1-4-9(10)15-13(17)16-11-6-3-7-14-11/h1-7,14H,8H2,(H,15,16)(H,18,19)
InChIKeyRJHFKAXWTQKPIC-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.19
Rot. Bonds4

About 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid

2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid (PubChem CID 115144069) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid
PubChem CID115144069
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(Nc2ccc[nH]2)nc2ccccc21
InChIInChI=1S/C13H12N4O2/c18-12(19)8-17-10-5-2-1-4-9(10)15-13(17)16-11-6-3-7-14-11/h1-7,14H,8H2,(H,15,16)(H,18,19)
InChIKeyRJHFKAXWTQKPIC-UHFFFAOYSA-N
XLogP2.19
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid (CID 115144069) is 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(Nc2ccc[nH]2)nc2ccccc21.
What is the InChIKey of 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid?
The InChIKey is RJHFKAXWTQKPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-12(19)8-17-10-5-2-1-4-9(10)15-13(17)16-11-6-3-7-14-11/h1-7,14H,8H2,(H,15,16)(H,18,19).
What are the key properties of 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid?
2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid has a molecular weight of 256.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-pyrrol-2-ylamino)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 115144069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).