3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid

C18H14N2O2 — CID 58156756

IUPAC3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c2CCc2ccccc2-3)c1
InChIInChI=1S/C18H14N2O2/c21-18(22)13-5-3-6-14(10-13)20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-20/h1-7,10-11H,8-9H2,(H,21,22)
InChIKeyWXUKGKXMLRGAQG-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.34
Rot. Bonds2

About 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid

3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid (PubChem CID 58156756) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid
PubChem CID58156756
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c2CCc2ccccc2-3)c1
InChIInChI=1S/C18H14N2O2/c21-18(22)13-5-3-6-14(10-13)20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-20/h1-7,10-11H,8-9H2,(H,21,22)
InChIKeyWXUKGKXMLRGAQG-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid?
The IUPAC name of 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid (CID 58156756) is 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid.
What is the SMILES notation for 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid?
The canonical SMILES for 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid is O=C(O)c1cccc(-n2ncc3c2CCc2ccccc2-3)c1.
What is the InChIKey of 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid?
The InChIKey is WXUKGKXMLRGAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-18(22)13-5-3-6-14(10-13)20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-20/h1-7,10-11H,8-9H2,(H,21,22).
What are the key properties of 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid?
3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid is sourced from PubChem (CID 58156756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).