(2-methylcyclohexa-1,5-dien-1-yl)azanium

C7H12N+ — CID 163648688

IUPAC(2-methylcyclohexa-1,5-dien-1-yl)azanium
SMILESCC1=C([NH3+])C=CCC1
InChIInChI=1S/C7H11N/c1-6-4-2-3-5-7(6)8/h3,5H,2,4,8H2,1H3/p+1
InChIKeyIKJJAVSBXUPOFU-UHFFFAOYSA-O
MW110.18 g/mol
LogP0.85
Rot. Bonds

About (2-methylcyclohexa-1,5-dien-1-yl)azanium

(2-methylcyclohexa-1,5-dien-1-yl)azanium (PubChem CID 163648688) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is (2-methylcyclohexa-1,5-dien-1-yl)azanium.

Molecular Properties

Compound Name(2-methylcyclohexa-1,5-dien-1-yl)azanium
PubChem CID163648688
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name(2-methylcyclohexa-1,5-dien-1-yl)azanium
SMILESCC1=C([NH3+])C=CCC1
InChIInChI=1S/C7H11N/c1-6-4-2-3-5-7(6)8/h3,5H,2,4,8H2,1H3/p+1
InChIKeyIKJJAVSBXUPOFU-UHFFFAOYSA-O
XLogP0.85
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexa-1,5-dien-1-yl)azanium?
The IUPAC name of (2-methylcyclohexa-1,5-dien-1-yl)azanium (CID 163648688) is (2-methylcyclohexa-1,5-dien-1-yl)azanium.
What is the SMILES notation for (2-methylcyclohexa-1,5-dien-1-yl)azanium?
The canonical SMILES for (2-methylcyclohexa-1,5-dien-1-yl)azanium is CC1=C([NH3+])C=CCC1.
What is the InChIKey of (2-methylcyclohexa-1,5-dien-1-yl)azanium?
The InChIKey is IKJJAVSBXUPOFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N/c1-6-4-2-3-5-7(6)8/h3,5H,2,4,8H2,1H3/p+1.
What are the key properties of (2-methylcyclohexa-1,5-dien-1-yl)azanium?
(2-methylcyclohexa-1,5-dien-1-yl)azanium has a molecular weight of 110.18 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexa-1,5-dien-1-yl)azanium is sourced from PubChem (CID 163648688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).