6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid

C16H18N2O3 — CID 166265102

IUPAC6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
SMILESCOc1cccc2c1CCCC(C(=O)O)(n1ccnc1)C2
InChIInChI=1S/C16H18N2O3/c1-21-14-6-2-4-12-10-16(15(19)20,7-3-5-13(12)14)18-9-8-17-11-18/h2,4,6,8-9,11H,3,5,7,10H2,1H3,(H,19,20)
InChIKeyQWTXDSQIRSXQSA-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.25
Rot. Bonds3

About 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid

6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid (PubChem CID 166265102) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid.

Molecular Properties

Compound Name6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
PubChem CID166265102
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
SMILESCOc1cccc2c1CCCC(C(=O)O)(n1ccnc1)C2
InChIInChI=1S/C16H18N2O3/c1-21-14-6-2-4-12-10-16(15(19)20,7-3-5-13(12)14)18-9-8-17-11-18/h2,4,6,8-9,11H,3,5,7,10H2,1H3,(H,19,20)
InChIKeyQWTXDSQIRSXQSA-UHFFFAOYSA-N
XLogP2.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
The IUPAC name of 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid (CID 166265102) is 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid.
What is the SMILES notation for 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
The canonical SMILES for 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid is COc1cccc2c1CCCC(C(=O)O)(n1ccnc1)C2.
What is the InChIKey of 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
The InChIKey is QWTXDSQIRSXQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-14-6-2-4-12-10-16(15(19)20,7-3-5-13(12)14)18-9-8-17-11-18/h2,4,6,8-9,11H,3,5,7,10H2,1H3,(H,19,20).
What are the key properties of 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid is sourced from PubChem (CID 166265102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).