1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile

C18H23N3 — CID 80610067

IUPAC1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile
SMILESCn1nc(CC2(C#N)CCCCCCC2)c2ccccc21
InChIInChI=1S/C18H23N3/c1-21-17-10-6-5-9-15(17)16(20-21)13-18(14-19)11-7-3-2-4-8-12-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyYXWBVXXXQVOAED-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.37
Rot. Bonds2

About 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile

1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile (PubChem CID 80610067) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile
PubChem CID80610067
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile
SMILESCn1nc(CC2(C#N)CCCCCCC2)c2ccccc21
InChIInChI=1S/C18H23N3/c1-21-17-10-6-5-9-15(17)16(20-21)13-18(14-19)11-7-3-2-4-8-12-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyYXWBVXXXQVOAED-UHFFFAOYSA-N
XLogP4.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile (CID 80610067) is 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile is Cn1nc(CC2(C#N)CCCCCCC2)c2ccccc21.
What is the InChIKey of 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile?
The InChIKey is YXWBVXXXQVOAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-21-17-10-6-5-9-15(17)16(20-21)13-18(14-19)11-7-3-2-4-8-12-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3.
What are the key properties of 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile?
1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylindazol-3-yl)methyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80610067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).