dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate

C10H12BrNO4 — CID 143320891

IUPACdimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate
SMILESC/N=C(/C=C(Br)\C=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C10H12BrNO4/c1-12-8(10(14)16-3)6-7(11)4-5-9(13)15-2/h4-6H,1-3H3/b5-4+,7-6+,12-8-
InChIKeyNXFZRLKJQONIPK-SRCWKJHESA-N
MW290.11 g/mol
LogP1.24
Rot. Bonds4

About dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate

dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate (PubChem CID 143320891) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate
PubChem CID143320891
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Namedimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate
SMILESC/N=C(/C=C(Br)\C=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C10H12BrNO4/c1-12-8(10(14)16-3)6-7(11)4-5-9(13)15-2/h4-6H,1-3H3/b5-4+,7-6+,12-8-
InChIKeyNXFZRLKJQONIPK-SRCWKJHESA-N
XLogP1.24
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromohexa-2,4-dienoate
CID 71325947
dimethyl (Z)-2-(methylideneamino)-4-methyliminopent-2-enedioate
CID 155276953
CID 160615105
CID 160615105
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
CID 135011954
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
methyl 4-(methyliminomethyl)hexa-2,4-dienoate
CID 123351285
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate
CID 24788019

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate?
The IUPAC name of dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate (CID 143320891) is dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate.
What is the SMILES notation for dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate?
The canonical SMILES for dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate is C/N=C(/C=C(Br)\C=C\C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate?
The InChIKey is NXFZRLKJQONIPK-SRCWKJHESA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-12-8(10(14)16-3)6-7(11)4-5-9(13)15-2/h4-6H,1-3H3/b5-4+,7-6+,12-8-.
What are the key properties of dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate?
dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate has a molecular weight of 290.11 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate is sourced from PubChem (CID 143320891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).