(2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid

C10H12BrNO2 — CID 90921150

IUPAC(2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid
SMILES[H]/N=C(C)/C(=C\C(Br)/C=C/C=C)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-3-4-5-8(11)6-9(7(2)12)10(13)14/h3-6,8,12H,1H2,2H3,(H,13,14)/b5-4+,9-6+,12-7+
InChIKeyLNRDXYZLGZTCMY-RHEVVKIYSA-N
MW258.12 g/mol
LogP2.54
Rot. Bonds5

About (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid

(2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid (PubChem CID 90921150) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid.

Molecular Properties

Compound Name(2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid
PubChem CID90921150
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name(2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid
SMILES[H]/N=C(C)/C(=C\C(Br)/C=C/C=C)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-3-4-5-8(11)6-9(7(2)12)10(13)14/h3-6,8,12H,1H2,2H3,(H,13,14)/b5-4+,9-6+,12-7+
InChIKeyLNRDXYZLGZTCMY-RHEVVKIYSA-N
XLogP2.54
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

7-Iminocyclohepta-1,3,5-triene-1-carboxylic acid
CID 90753812
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
2-Ethenyl-5-imino-4-methylidenehex-2-enoic acid
CID 123678860
3-Bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid
CID 123802084
7-Imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid
CID 123908106
(2E,4Z)-2-(3-iminobut-1-en-2-yl)hexa-2,4-dienoic acid
CID 130197460
(2E,4Z)-6-imino-2-methylhepta-2,4-dienoic acid
CID 146589417
3,4-Diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 155134900
(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid
CID 168949302
methyl (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoate
CID 168949408
(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4,8-dimethylnona-2,4,6,8-tetraenoic acid
CID 168949547
(2Z,4E,6E)-7-bromo-2-ethanimidoyl-3,4,8-trimethylnona-2,4,6,8-tetraenoic acid
CID 169178756

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid?
The IUPAC name of (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid (CID 90921150) is (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid.
What is the SMILES notation for (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid?
The canonical SMILES for (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid is [H]/N=C(C)/C(=C\C(Br)/C=C/C=C)C(=O)O.
What is the InChIKey of (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid?
The InChIKey is LNRDXYZLGZTCMY-RHEVVKIYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-3-4-5-8(11)6-9(7(2)12)10(13)14/h3-6,8,12H,1H2,2H3,(H,13,14)/b5-4+,9-6+,12-7+.
What are the key properties of (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid?
(2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid has a molecular weight of 258.12 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid is sourced from PubChem (CID 90921150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).