1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile

C9H12N2O — CID 67926707

IUPAC1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1=CCC(C#N)(CN)C=C1
InChIInChI=1S/C9H12N2O/c1-12-8-2-4-9(6-10,7-11)5-3-8/h2-4H,5-6,10H2,1H3
InChIKeyFJLPUJZMKZBISJ-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.95
Rot. Bonds2

About 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile

1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 67926707) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID67926707
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1=CCC(C#N)(CN)C=C1
InChIInChI=1S/C9H12N2O/c1-12-8-2-4-9(6-10,7-11)5-3-8/h2-4H,5-6,10H2,1H3
InChIKeyFJLPUJZMKZBISJ-UHFFFAOYSA-N
XLogP0.95
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile (CID 67926707) is 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile is COC1=CCC(C#N)(CN)C=C1.
What is the InChIKey of 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is FJLPUJZMKZBISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-12-8-2-4-9(6-10,7-11)5-3-8/h2-4H,5-6,10H2,1H3.
What are the key properties of 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile?
1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-methoxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 67926707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).