1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one

C16H21N3O — CID 43646481

IUPAC1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one
SMILESCC1CCC(CN)C(n2ncc(=O)c3ccccc32)C1
InChIInChI=1S/C16H21N3O/c1-11-6-7-12(9-17)15(8-11)19-14-5-3-2-4-13(14)16(20)10-18-19/h2-5,10-12,15H,6-9,17H2,1H3
InChIKeyDIELSIUHTZCPNQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.33
Rot. Bonds2

About 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one

1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one (PubChem CID 43646481) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one
PubChem CID43646481
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one
SMILESCC1CCC(CN)C(n2ncc(=O)c3ccccc32)C1
InChIInChI=1S/C16H21N3O/c1-11-6-7-12(9-17)15(8-11)19-14-5-3-2-4-13(14)16(20)10-18-19/h2-5,10-12,15H,6-9,17H2,1H3
InChIKeyDIELSIUHTZCPNQ-UHFFFAOYSA-N
XLogP2.33
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one?
The IUPAC name of 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one (CID 43646481) is 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one?
The canonical SMILES for 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one is CC1CCC(CN)C(n2ncc(=O)c3ccccc32)C1.
What is the InChIKey of 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one?
The InChIKey is DIELSIUHTZCPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-6-7-12(9-17)15(8-11)19-14-5-3-2-4-13(14)16(20)10-18-19/h2-5,10-12,15H,6-9,17H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one?
1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one has a molecular weight of 271.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-methylcyclohexyl]cinnolin-4-one is sourced from PubChem (CID 43646481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).