4-imino-3-methanimidoyl-2-methylbut-2-enoic acid

C6H8N2O2 — CID 57262225

IUPAC4-imino-3-methanimidoyl-2-methylbut-2-enoic acid
SMILES[H]/N=C/C(/C=N/[H])=C(C)C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4(6(9)10)5(2-7)3-8/h2-3,7-8H,1H3,(H,9,10)/b7-2+,8-3+
InChIKeyQEFNQJBPDRQUQV-ZESFLVPWSA-N
MW140.14 g/mol
LogP0.69
Rot. Bonds3

About 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid

4-imino-3-methanimidoyl-2-methylbut-2-enoic acid (PubChem CID 57262225) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-imino-3-methanimidoyl-2-methylbut-2-enoic acid
PubChem CID57262225
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name4-imino-3-methanimidoyl-2-methylbut-2-enoic acid
SMILES[H]/N=C/C(/C=N/[H])=C(C)C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4(6(9)10)5(2-7)3-8/h2-3,7-8H,1H3,(H,9,10)/b7-2+,8-3+
InChIKeyQEFNQJBPDRQUQV-ZESFLVPWSA-N
XLogP0.69
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid (CID 57262225) is 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid is [H]/N=C/C(/C=N/[H])=C(C)C(=O)O.
What is the InChIKey of 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid?
The InChIKey is QEFNQJBPDRQUQV-ZESFLVPWSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-4(6(9)10)5(2-7)3-8/h2-3,7-8H,1H3,(H,9,10)/b7-2+,8-3+.
What are the key properties of 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid?
4-imino-3-methanimidoyl-2-methylbut-2-enoic acid has a molecular weight of 140.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-methanimidoyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 57262225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).