5-ethynylcyclohexa-2,4-dien-1-amine

C8H9N — CID 139307013

IUPAC5-ethynylcyclohexa-2,4-dien-1-amine
SMILESC#CC1=CC=CC(N)C1
InChIInChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h1,3-5,8H,6,9H2
InChIKeyMCSXCCHBVRVTGM-UHFFFAOYSA-N
MW119.17 g/mol
LogP0.83
Rot. Bonds

About 5-ethynylcyclohexa-2,4-dien-1-amine

5-ethynylcyclohexa-2,4-dien-1-amine (PubChem CID 139307013) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 5-ethynylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-ethynylcyclohexa-2,4-dien-1-amine
PubChem CID139307013
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name5-ethynylcyclohexa-2,4-dien-1-amine
SMILESC#CC1=CC=CC(N)C1
InChIInChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h1,3-5,8H,6,9H2
InChIKeyMCSXCCHBVRVTGM-UHFFFAOYSA-N
XLogP0.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-ethynylcyclohexa-2,4-dien-1-amine (CID 139307013) is 5-ethynylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-ethynylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-ethynylcyclohexa-2,4-dien-1-amine is C#CC1=CC=CC(N)C1.
What is the InChIKey of 5-ethynylcyclohexa-2,4-dien-1-amine?
The InChIKey is MCSXCCHBVRVTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h1,3-5,8H,6,9H2.
What are the key properties of 5-ethynylcyclohexa-2,4-dien-1-amine?
5-ethynylcyclohexa-2,4-dien-1-amine has a molecular weight of 119.17 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 139307013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).