(6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium

C7H12NO+ — CID 163572064

IUPAC(6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium
SMILESCC1=CCC(N)C([OH2+])=C1
InChIInChI=1S/C7H11NO/c1-5-2-3-6(8)7(9)4-5/h2,4,6,9H,3,8H2,1H3/p+1
InChIKeyGAFSZESZYDQOJI-UHFFFAOYSA-O
MW126.18 g/mol
LogP0.27
Rot. Bonds

About (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium

(6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium (PubChem CID 163572064) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium.

Molecular Properties

Compound Name(6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium
PubChem CID163572064
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name(6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium
SMILESCC1=CCC(N)C([OH2+])=C1
InChIInChI=1S/C7H11NO/c1-5-2-3-6(8)7(9)4-5/h2,4,6,9H,3,8H2,1H3/p+1
InChIKeyGAFSZESZYDQOJI-UHFFFAOYSA-O
XLogP0.27
TPSA48.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-ol
CID 153864589
6-Amino-2-fluorocyclohexa-1,3-dien-1-ol
CID 176119600
2-Amino-3-Hydroxytoluidin
CID 129628064
6-Aminocyclohexa-1,3-dien-1-ol
CID 20028871
5-Aminocyclohexa-1,3-dien-1-ol
CID 23328709
(2E,4Z)-1-amino-4-methylhexa-2,4-dien-2-ol
CID 88992526
(4S)-4-amino-5-methylhex-2-en-3-ol
CID 122522400
(3Z,5Z)-4-(1-aminoethyl)hepta-3,5-dien-3-ol
CID 132197045
3-(Aminomethyl)cyclohexa-1,3-dien-1-ol
CID 142460282
(E)-1-(6-amino-4-propan-2-ylcyclohexa-2,4-dien-1-yl)but-1-en-1-ol;ethane
CID 143356830
(E)-4-amino-5-methylhex-2-en-3-ol
CID 144100231
(Z)-4-aminohex-2-en-3-ol
CID 145524657

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium?
The IUPAC name of (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium (CID 163572064) is (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium.
What is the SMILES notation for (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium?
The canonical SMILES for (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium is CC1=CCC(N)C([OH2+])=C1.
What is the InChIKey of (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium?
The InChIKey is GAFSZESZYDQOJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO/c1-5-2-3-6(8)7(9)4-5/h2,4,6,9H,3,8H2,1H3/p+1.
What are the key properties of (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium?
(6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium has a molecular weight of 126.18 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-methylcyclohexa-1,3-dien-1-yl)oxidanium is sourced from PubChem (CID 163572064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).