(E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one

C6H8Br2N2O — CID 156651097

IUPAC(E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one
SMILESC/N=C(C(=O)CBr)/C(Br)=C\N
InChIInChI=1S/C6H8Br2N2O/c1-10-6(4(8)3-9)5(11)2-7/h3H,2,9H2,1H3/b4-3+,10-6-
InChIKeyFCVAHZUSWKOSTQ-UMJNYJJFSA-N
MW283.95 g/mol
LogP1.22
Rot. Bonds3

About (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one

(E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one (PubChem CID 156651097) has the molecular formula C6H8Br2N2O and a molecular weight of 283.95 g/mol. Its IUPAC name is (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one.

Molecular Properties

Compound Name(E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one
PubChem CID156651097
Molecular FormulaC6H8Br2N2O
Molecular Weight283.95 g/mol
Exact Mass281.90
IUPAC Name(E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one
SMILESC/N=C(C(=O)CBr)/C(Br)=C\N
InChIInChI=1S/C6H8Br2N2O/c1-10-6(4(8)3-9)5(11)2-7/h3H,2,9H2,1H3/b4-3+,10-6-
InChIKeyFCVAHZUSWKOSTQ-UMJNYJJFSA-N
XLogP1.22
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.95
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyliminobut-1-en-1-amine
CID 173494002
(4-bromo-2-methylimino-3-oxobutanoyl)sulfonyloxymethylidene-dimethylazanium
CID 58662967
1,3,4-tribromobut-3-en-2-one
CID 74051970
(Z)-1,3,4-tribromobut-3-en-2-one
CID 23426736
sodium 2-bromoacetate
CID 23675628
diethyl 2-methyliminopropanedioate
CID 86205419
4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid
CID 88744471
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
3-bromo-2-oxopropanoyl chloride
CID 54361054
ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate
CID 155587583
(E)-2-bromo-3-[2-(difluoromethyl)phenyl]-3-methyliminoprop-1-en-1-amine
CID 156650923
ethane;(Z)-3-methyliminobut-1-en-1-amine
CID 143155642

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one?
The IUPAC name of (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one (CID 156651097) is (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one.
What is the SMILES notation for (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one?
The canonical SMILES for (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one is C/N=C(C(=O)CBr)/C(Br)=C\N.
What is the InChIKey of (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one?
The InChIKey is FCVAHZUSWKOSTQ-UMJNYJJFSA-N. The full InChI is InChI=1S/C6H8Br2N2O/c1-10-6(4(8)3-9)5(11)2-7/h3H,2,9H2,1H3/b4-3+,10-6-.
What are the key properties of (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one?
(E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one has a molecular weight of 283.95 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-1,4-dibromo-3-methyliminopent-4-en-2-one is sourced from PubChem (CID 156651097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).