1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid

C15H16N2O3 — CID 28916964

IUPAC1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
SMILESCOCCn1nc(C(=O)O)c2c1-c1ccccc1CC2
InChIInChI=1S/C15H16N2O3/c1-20-9-8-17-14-11-5-3-2-4-10(11)6-7-12(14)13(16-17)15(18)19/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyUYBANHJTYNQEMR-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.99
Rot. Bonds4

About 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid

1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid (PubChem CID 28916964) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
PubChem CID28916964
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
SMILESCOCCn1nc(C(=O)O)c2c1-c1ccccc1CC2
InChIInChI=1S/C15H16N2O3/c1-20-9-8-17-14-11-5-3-2-4-10(11)6-7-12(14)13(16-17)15(18)19/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyUYBANHJTYNQEMR-UHFFFAOYSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid (CID 28916964) is 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid is COCCn1nc(C(=O)O)c2c1-c1ccccc1CC2.
What is the InChIKey of 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The InChIKey is UYBANHJTYNQEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-9-8-17-14-11-5-3-2-4-10(11)6-7-12(14)13(16-17)15(18)19/h2-5H,6-9H2,1H3,(H,18,19).
What are the key properties of 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid is sourced from PubChem (CID 28916964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).