5-bromo-5-methylcyclohexa-1,3-dien-1-amine

C7H10BrN — CID 139793970

IUPAC5-bromo-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Br)C=CC=C(N)C1
InChIInChI=1S/C7H10BrN/c1-7(8)4-2-3-6(9)5-7/h2-4H,5,9H2,1H3
InChIKeyAGBCVYHTXOFMFP-UHFFFAOYSA-N
MW188.07 g/mol
LogP1.94
Rot. Bonds

About 5-bromo-5-methylcyclohexa-1,3-dien-1-amine

5-bromo-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 139793970) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is 5-bromo-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-bromo-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID139793970
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name5-bromo-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Br)C=CC=C(N)C1
InChIInChI=1S/C7H10BrN/c1-7(8)4-2-3-6(9)5-7/h2-4H,5,9H2,1H3
InChIKeyAGBCVYHTXOFMFP-UHFFFAOYSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-5-methylbromanuidylcyclohexa-1,3-dien-1-amine
CID 163808923
5-Bromo-5-fluorocyclohexa-1,3-dien-1-amine
CID 164145583
5,5-Dibromo-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
CID 172727665
6-Methylcyclohexa-1,3-dien-1-amine
CID 18380264
1-Bromocyclohexa-3,5-diene-1,3-diamine
CID 23080731
2-Bromocyclohexa-1,5-dien-1-amine
CID 59490909
5-Methylcyclohexa-1,3-dien-1-amine
CID 67612284
3-Bromocyclohexa-1,3-dien-1-amine
CID 68051778
4-Bromo-2-methylcyclohexa-1,3-dien-1-amine
CID 70249874
4-Bromocyclohexa-1,3-dien-1-amine
CID 70279536
4-Bromocyclohexa-1,5-diene-1,4-diamine
CID 70378472
(6S)-6-methylcyclohexa-1,3-dien-1-amine
CID 89066531

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-bromo-5-methylcyclohexa-1,3-dien-1-amine (CID 139793970) is 5-bromo-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-bromo-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-bromo-5-methylcyclohexa-1,3-dien-1-amine is CC1(Br)C=CC=C(N)C1.
What is the InChIKey of 5-bromo-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is AGBCVYHTXOFMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN/c1-7(8)4-2-3-6(9)5-7/h2-4H,5,9H2,1H3.
What are the key properties of 5-bromo-5-methylcyclohexa-1,3-dien-1-amine?
5-bromo-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 188.07 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 139793970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).