2-iminohex-5-ynoic acid

C6H7NO2 — CID 91545348

IUPAC2-iminohex-5-ynoic acid
SMILES[H]/N=C(\CCC#C)C(=O)O
InChIInChI=1S/C6H7NO2/c1-2-3-4-5(7)6(8)9/h1,7H,3-4H2,(H,8,9)/b7-5+
InChIKeyADOXXUAAIFKSQA-FNORWQNLSA-N
MW125.13 g/mol
LogP0.50
Rot. Bonds3

About 2-iminohex-5-ynoic acid

2-iminohex-5-ynoic acid (PubChem CID 91545348) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-iminohex-5-ynoic acid.

Molecular Properties

Compound Name2-iminohex-5-ynoic acid
PubChem CID91545348
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-iminohex-5-ynoic acid
SMILES[H]/N=C(\CCC#C)C(=O)O
InChIInChI=1S/C6H7NO2/c1-2-3-4-5(7)6(8)9/h1,7H,3-4H2,(H,8,9)/b7-5+
InChIKeyADOXXUAAIFKSQA-FNORWQNLSA-N
XLogP0.50
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iminohex-5-ynoic acid?
The IUPAC name of 2-iminohex-5-ynoic acid (CID 91545348) is 2-iminohex-5-ynoic acid.
What is the SMILES notation for 2-iminohex-5-ynoic acid?
The canonical SMILES for 2-iminohex-5-ynoic acid is [H]/N=C(\CCC#C)C(=O)O.
What is the InChIKey of 2-iminohex-5-ynoic acid?
The InChIKey is ADOXXUAAIFKSQA-FNORWQNLSA-N. The full InChI is InChI=1S/C6H7NO2/c1-2-3-4-5(7)6(8)9/h1,7H,3-4H2,(H,8,9)/b7-5+.
What are the key properties of 2-iminohex-5-ynoic acid?
2-iminohex-5-ynoic acid has a molecular weight of 125.13 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminohex-5-ynoic acid is sourced from PubChem (CID 91545348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).