6-bromoiminocyclohexa-2,4-dien-1-one

C6H4BrNO — CID 139720210

IUPAC6-bromoiminocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1=NBr
InChIInChI=1S/C6H4BrNO/c7-8-5-3-1-2-4-6(5)9/h1-4H
InChIKeyHRDPWYMMHCCMNS-UHFFFAOYSA-N
MW186.01 g/mol
LogP1.43
Rot. Bonds

About 6-bromoiminocyclohexa-2,4-dien-1-one

6-bromoiminocyclohexa-2,4-dien-1-one (PubChem CID 139720210) has the molecular formula C6H4BrNO and a molecular weight of 186.01 g/mol. Its IUPAC name is 6-bromoiminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-bromoiminocyclohexa-2,4-dien-1-one
PubChem CID139720210
Molecular FormulaC6H4BrNO
Molecular Weight186.01 g/mol
Exact Mass184.95
IUPAC Name6-bromoiminocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1=NBr
InChIInChI=1S/C6H4BrNO/c7-8-5-3-1-2-4-6(5)9/h1-4H
InChIKeyHRDPWYMMHCCMNS-UHFFFAOYSA-N
XLogP1.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Cyclohexadien-1-one, 4-bromoimino-
CID 99540
6-Iminocyclohexa-2,4-dien-1-one
CID 15903259
(6E)-6-diazocyclohexa-2,4-dien-1-one
CID 136089220
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
4-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512397
(3-Chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860241
o-Benzoquinone, oxime, peroxide
CID 138752588
6-Methyliminocyclohexa-2,4-dien-1-one
CID 85574243
6-Methoxyiminocyclohexa-2,4-dien-1-one
CID 85666547
6-Chloroiminocyclohexa-2,4-dien-1-one
CID 141222615
6-Iminocyclohexa-2,4-dien-1-one;nickel
CID 174698833
(6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one
CID 24835386

Frequently Asked Questions

What is the IUPAC name of 6-bromoiminocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-bromoiminocyclohexa-2,4-dien-1-one (CID 139720210) is 6-bromoiminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-bromoiminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-bromoiminocyclohexa-2,4-dien-1-one is O=C1C=CC=CC1=NBr.
What is the InChIKey of 6-bromoiminocyclohexa-2,4-dien-1-one?
The InChIKey is HRDPWYMMHCCMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO/c7-8-5-3-1-2-4-6(5)9/h1-4H.
What are the key properties of 6-bromoiminocyclohexa-2,4-dien-1-one?
6-bromoiminocyclohexa-2,4-dien-1-one has a molecular weight of 186.01 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoiminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 139720210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).