2-imino-4-methylhex-5-ynoic acid

C7H9NO2 — CID 174775404

IUPAC2-imino-4-methylhex-5-ynoic acid
SMILES[H]/N=C(/CC(C)C#C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-5(2)4-6(8)7(9)10/h1,5,8H,4H2,2H3,(H,9,10)/b8-6-
InChIKeyPGULYNCIGGFROW-VURMDHGXSA-N
MW139.15 g/mol
LogP0.75
Rot. Bonds3

About 2-imino-4-methylhex-5-ynoic acid

2-imino-4-methylhex-5-ynoic acid (PubChem CID 174775404) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-imino-4-methylhex-5-ynoic acid.

Molecular Properties

Compound Name2-imino-4-methylhex-5-ynoic acid
PubChem CID174775404
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-imino-4-methylhex-5-ynoic acid
SMILES[H]/N=C(/CC(C)C#C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-5(2)4-6(8)7(9)10/h1,5,8H,4H2,2H3,(H,9,10)/b8-6-
InChIKeyPGULYNCIGGFROW-VURMDHGXSA-N
XLogP0.75
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.75
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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Related Compounds

3-Fluoro-2-imino-4-methylpentanoic acid
CID 10396964
2-Imino-4-methylpentanoic acid
CID 11427032
3-Imino-2-methylpentanoic acid
CID 57075801
3-Imino-4-methylpentanoic acid
CID 57286411
2-Ethyl-3-iminopentanoic acid
CID 91336166
2-Iminohex-5-ynoic acid
CID 91545348
2,4-Diimino-3-methylpentanoic acid
CID 123617911
2-Imino-3-methylpentanoic acid
CID 146782413
4-Imino-2-methylpentanoic acid
CID 147931225
2-Imino-4,4-dimethylpentanoic acid
CID 148878932
(3S)-2-imino-3-methylpentanoic acid
CID 154980471
3-Ethyl-2-iminopentanoic acid
CID 169181237

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-methylhex-5-ynoic acid?
The IUPAC name of 2-imino-4-methylhex-5-ynoic acid (CID 174775404) is 2-imino-4-methylhex-5-ynoic acid.
What is the SMILES notation for 2-imino-4-methylhex-5-ynoic acid?
The canonical SMILES for 2-imino-4-methylhex-5-ynoic acid is [H]/N=C(/CC(C)C#C)C(=O)O.
What is the InChIKey of 2-imino-4-methylhex-5-ynoic acid?
The InChIKey is PGULYNCIGGFROW-VURMDHGXSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-5(2)4-6(8)7(9)10/h1,5,8H,4H2,2H3,(H,9,10)/b8-6-.
What are the key properties of 2-imino-4-methylhex-5-ynoic acid?
2-imino-4-methylhex-5-ynoic acid has a molecular weight of 139.15 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-methylhex-5-ynoic acid is sourced from PubChem (CID 174775404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).