(E)-4-imino-2-methylhex-2-enoic acid

C7H11NO2 — CID 123456235

IUPAC(E)-4-imino-2-methylhex-2-enoic acid
SMILES[H]/N=C(/C=C(\C)C(=O)O)CC
InChIInChI=1S/C7H11NO2/c1-3-6(8)4-5(2)7(9)10/h4,8H,3H2,1-2H3,(H,9,10)/b5-4+,8-6+
InChIKeyRRTRZRPUEZSYLM-DVBIZMGNSA-N
MW141.17 g/mol
LogP1.45
Rot. Bonds3

About (E)-4-imino-2-methylhex-2-enoic acid

(E)-4-imino-2-methylhex-2-enoic acid (PubChem CID 123456235) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (E)-4-imino-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-imino-2-methylhex-2-enoic acid
PubChem CID123456235
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(E)-4-imino-2-methylhex-2-enoic acid
SMILES[H]/N=C(/C=C(\C)C(=O)O)CC
InChIInChI=1S/C7H11NO2/c1-3-6(8)4-5(2)7(9)10/h4,8H,3H2,1-2H3,(H,9,10)/b5-4+,8-6+
InChIKeyRRTRZRPUEZSYLM-DVBIZMGNSA-N
XLogP1.45
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.45
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'}

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Related Compounds

(E)-5,5,5-trifluoro-4-imino-2-methylpent-2-enoic acid
CID 155107574
4-Imino-2-methylpent-2-enoic acid
CID 57056935
4-Iminocyclohexa-1,5-diene-1-carboxylic acid
CID 89037446
(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid
CID 89261226
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
(2E)-2-ethylidene-3-iminopent-4-enoic acid
CID 90705792
7-Iminocyclohepta-1,3,5-triene-1-carboxylic acid
CID 90753812
5-Iminocyclohepta-1,6-diene-1-carboxylic acid
CID 90903419
2-Ethanimidoylbut-2-enoic acid
CID 90954932
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
(4E,5E)-4-[[(2E,5E)-2,6-dicarboxyhepta-2,5-dien-4-ylidene]hydrazinylidene]-2,3,6-trimethylhepta-2,5-dienedioic acid
CID 123278922
4-Iminocyclohex-1-en-5-yne-1-carboxylic acid
CID 123295026

Frequently Asked Questions

What is the IUPAC name of (E)-4-imino-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4-imino-2-methylhex-2-enoic acid (CID 123456235) is (E)-4-imino-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4-imino-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4-imino-2-methylhex-2-enoic acid is [H]/N=C(/C=C(\C)C(=O)O)CC.
What is the InChIKey of (E)-4-imino-2-methylhex-2-enoic acid?
The InChIKey is RRTRZRPUEZSYLM-DVBIZMGNSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-6(8)4-5(2)7(9)10/h4,8H,3H2,1-2H3,(H,9,10)/b5-4+,8-6+.
What are the key properties of (E)-4-imino-2-methylhex-2-enoic acid?
(E)-4-imino-2-methylhex-2-enoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-imino-2-methylhex-2-enoic acid is sourced from PubChem (CID 123456235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).