3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid

C14H14N2O3 — CID 82334272

IUPAC3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
SMILESC#CCn1c(CCC(=O)O)nc2cc(OC)ccc21
InChIInChI=1S/C14H14N2O3/c1-3-8-16-12-5-4-10(19-2)9-11(12)15-13(16)6-7-14(17)18/h1,4-5,9H,6-8H2,2H3,(H,17,18)
InChIKeyNCDVDMPYQIUEGP-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.70
Rot. Bonds5

About 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid

3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid (PubChem CID 82334272) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
PubChem CID82334272
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
SMILESC#CCn1c(CCC(=O)O)nc2cc(OC)ccc21
InChIInChI=1S/C14H14N2O3/c1-3-8-16-12-5-4-10(19-2)9-11(12)15-13(16)6-7-14(17)18/h1,4-5,9H,6-8H2,2H3,(H,17,18)
InChIKeyNCDVDMPYQIUEGP-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid (CID 82334272) is 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid is C#CCn1c(CCC(=O)O)nc2cc(OC)ccc21.
What is the InChIKey of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid?
The InChIKey is NCDVDMPYQIUEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-8-16-12-5-4-10(19-2)9-11(12)15-13(16)6-7-14(17)18/h1,4-5,9H,6-8H2,2H3,(H,17,18).
What are the key properties of 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid?
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 82334272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).