3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile

C9H10N2 — CID 155110578

IUPAC3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile
SMILESCC1(N)C=CC=CC(C#N)=C1
InChIInChI=1S/C9H10N2/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,11H2,1H3
InChIKeyNODUPIFIKJKDGI-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.28
Rot. Bonds

About 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile

3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 155110578) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID155110578
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile
SMILESCC1(N)C=CC=CC(C#N)=C1
InChIInChI=1S/C9H10N2/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,11H2,1H3
InChIKeyNODUPIFIKJKDGI-UHFFFAOYSA-N
XLogP1.28
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile (CID 155110578) is 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile is CC1(N)C=CC=CC(C#N)=C1.
What is the InChIKey of 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is NODUPIFIKJKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,11H2,1H3.
What are the key properties of 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile?
3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 155110578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).