2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine

C9H15N3 — CID 174938150

IUPAC2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine
SMILESCC[C@]1(N=C(N)N)C=CC=CC1
InChIInChI=1S/C9H15N3/c1-2-9(12-8(10)11)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H4,10,11,12)/t9-/m0/s1
InChIKeyNBRNTKPXBOOZCB-VIFPVBQESA-N
MW165.24 g/mol
LogP0.92
Rot. Bonds2

About 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine

2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine (PubChem CID 174938150) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine.

Molecular Properties

Compound Name2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine
PubChem CID174938150
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine
SMILESCC[C@]1(N=C(N)N)C=CC=CC1
InChIInChI=1S/C9H15N3/c1-2-9(12-8(10)11)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H4,10,11,12)/t9-/m0/s1
InChIKeyNBRNTKPXBOOZCB-VIFPVBQESA-N
XLogP0.92
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine?
The IUPAC name of 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine (CID 174938150) is 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine.
What is the SMILES notation for 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine?
The canonical SMILES for 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine is CC[C@]1(N=C(N)N)C=CC=CC1.
What is the InChIKey of 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine?
The InChIKey is NBRNTKPXBOOZCB-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15N3/c1-2-9(12-8(10)11)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H4,10,11,12)/t9-/m0/s1.
What are the key properties of 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine?
2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine has a molecular weight of 165.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine is sourced from PubChem (CID 174938150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).