5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one

C8H10BrNO — CID 123289464

IUPAC5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one
SMILESCC1(N)C=CC(=O)C(Br)=CC1
InChIInChI=1S/C8H10BrNO/c1-8(10)4-2-6(9)7(11)3-5-8/h2-3,5H,4,10H2,1H3
InChIKeyPFYMSSUBWBRQRM-UHFFFAOYSA-N
MW216.08 g/mol
LogP1.51
Rot. Bonds

About 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one

5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one (PubChem CID 123289464) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one.

Molecular Properties

Compound Name5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one
PubChem CID123289464
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one
SMILESCC1(N)C=CC(=O)C(Br)=CC1
InChIInChI=1S/C8H10BrNO/c1-8(10)4-2-6(9)7(11)3-5-8/h2-3,5H,4,10H2,1H3
InChIKeyPFYMSSUBWBRQRM-UHFFFAOYSA-N
XLogP1.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-methyl-2-piperidin-4-ylcyclohepta-2,6-dien-1-one
CID 123590386
4-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-methylcyclohexa-2,4-dien-1-amine
CID 139941668
4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine
CID 175162642
4-(1,1,2,3,3,3-hexafluoropropoxy)-1-methylcyclohexa-2,4-dien-1-amine
CID 18178018
4-methylcyclohexa-1,5-diene-1,4-diamine;naphthalene-1,5-diol
CID 160846113
4-(4-amino-4-methylcyclohexa-2,5-dien-1-ylidene)-1-methylcyclohexa-2,5-dien-1-amine;4-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-2-methylaniline
CID 159832682
2-bromo-5,5-dimethylcyclohexa-1,3-diene
CID 101127342
(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one
CID 24894603
1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine
CID 139754139
1-methyl-4-[5-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxycyclohexa-2,4-dien-1-amine
CID 142074965
4-bromo-1-ethylcyclohexa-2,4-dien-1-amine
CID 142788268
2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide
CID 23425145

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one?
The IUPAC name of 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one (CID 123289464) is 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one.
What is the SMILES notation for 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one?
The canonical SMILES for 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one is CC1(N)C=CC(=O)C(Br)=CC1.
What is the InChIKey of 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one?
The InChIKey is PFYMSSUBWBRQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO/c1-8(10)4-2-6(9)7(11)3-5-8/h2-3,5H,4,10H2,1H3.
What are the key properties of 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one?
5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one has a molecular weight of 216.08 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-5-methylcyclohepta-2,6-dien-1-one is sourced from PubChem (CID 123289464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).