2-ethenyl-5-imino-4-methylidenehex-2-enoic acid

C9H11NO2 — CID 123678860

IUPAC2-ethenyl-5-imino-4-methylidenehex-2-enoic acid
SMILES[H]/N=C(\C)C(=C)C=C(C=C)C(=O)O
InChIInChI=1S/C9H11NO2/c1-4-8(9(11)12)5-6(2)7(3)10/h4-5,10H,1-2H2,3H3,(H,11,12)/b8-5?,10-7+
InChIKeyLTLQAIQSOTUBKW-NOFHWXGASA-N
MW165.19 g/mol
LogP1.78
Rot. Bonds4

About 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid

2-ethenyl-5-imino-4-methylidenehex-2-enoic acid (PubChem CID 123678860) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid.

Molecular Properties

Compound Name2-ethenyl-5-imino-4-methylidenehex-2-enoic acid
PubChem CID123678860
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-ethenyl-5-imino-4-methylidenehex-2-enoic acid
SMILES[H]/N=C(\C)C(=C)C=C(C=C)C(=O)O
InChIInChI=1S/C9H11NO2/c1-4-8(9(11)12)5-6(2)7(3)10/h4-5,10H,1-2H2,3H3,(H,11,12)/b8-5?,10-7+
InChIKeyLTLQAIQSOTUBKW-NOFHWXGASA-N
XLogP1.78
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

(3E)-3-ethenyl-5-methylhexa-3,5-dien-2-imine
CID 143846998
2-ethenylbut-2-enedioic acid
CID 54086749
3-ethenyl-5-methylhepta-3,5-dien-2-imine
CID 90864895
3-ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 90894939
2-imino-4-methylpent-3-enoic acid
CID 143316665
(3E,5E)-5-ethanimidoyl-N,N-dimethylhepta-1,3,5-trien-3-amine
CID 145050208
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
ethanimine;2-methylprop-2-enoic acid
CID 175333202
acetic acid;2-methylbuta-1,3-diene
CID 162329319
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
(2E)-2-ethenyl-4-hydroxypenta-2,4-dienimidamide
CID 142200676
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid?
The IUPAC name of 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid (CID 123678860) is 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid.
What is the SMILES notation for 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid?
The canonical SMILES for 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid is [H]/N=C(\C)C(=C)C=C(C=C)C(=O)O.
What is the InChIKey of 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid?
The InChIKey is LTLQAIQSOTUBKW-NOFHWXGASA-N. The full InChI is InChI=1S/C9H11NO2/c1-4-8(9(11)12)5-6(2)7(3)10/h4-5,10H,1-2H2,3H3,(H,11,12)/b8-5?,10-7+.
What are the key properties of 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid?
2-ethenyl-5-imino-4-methylidenehex-2-enoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-imino-4-methylidenehex-2-enoic acid is sourced from PubChem (CID 123678860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).