(2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid

C8H10BrNO2 — CID 174256022

IUPAC(2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid
SMILESC=N/C(=C\C(C)=C(/C)Br)C(=O)O
InChIInChI=1S/C8H10BrNO2/c1-5(6(2)9)4-7(10-3)8(11)12/h4H,3H2,1-2H3,(H,11,12)/b6-5+,7-4-
InChIKeySRWBXVKKMBCFMN-NRVNPBJCSA-N
MW232.08 g/mol
LogP2.34
Rot. Bonds3

About (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid

(2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid (PubChem CID 174256022) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid
PubChem CID174256022
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name(2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid
SMILESC=N/C(=C\C(C)=C(/C)Br)C(=O)O
InChIInChI=1S/C8H10BrNO2/c1-5(6(2)9)4-7(10-3)8(11)12/h4H,3H2,1-2H3,(H,11,12)/b6-5+,7-4-
InChIKeySRWBXVKKMBCFMN-NRVNPBJCSA-N
XLogP2.34
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid
CID 155710089
(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid
CID 134400268
3,6,6-trimethyl-5-methylidenehept-3-en-2-one
CID 123799744
acetic acid;N-methylidenehydroxylamine
CID 22247177
5-bromo-2,4-dimethylhexa-2,4-dien-1-ol
CID 71336745
(E)-3-bromo-N-ethenyl-N-methylbut-2-enamide
CID 166842012
(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid
CID 166951328
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
(3E)-penta-1,3-diene-2,4-diol
CID 21340298

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid (CID 174256022) is (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid is C=N/C(=C\C(C)=C(/C)Br)C(=O)O.
What is the InChIKey of (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid?
The InChIKey is SRWBXVKKMBCFMN-NRVNPBJCSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-5(6(2)9)4-7(10-3)8(11)12/h4H,3H2,1-2H3,(H,11,12)/b6-5+,7-4-.
What are the key properties of (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid?
(2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid has a molecular weight of 232.08 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-bromo-4-methyl-2-(methylideneamino)hexa-2,4-dienoic acid is sourced from PubChem (CID 174256022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).