3-imino-2-methylidenepentanoic acid

C6H9NO2 — CID 166091575

IUPAC3-imino-2-methylidenepentanoic acid
SMILES[H]/N=C(\CC)C(=C)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-5(7)4(2)6(8)9/h7H,2-3H2,1H3,(H,8,9)/b7-5+
InChIKeyMNROZCCRHLMFIF-FNORWQNLSA-N
MW127.14 g/mol
LogP1.06
Rot. Bonds3

About 3-imino-2-methylidenepentanoic acid

3-imino-2-methylidenepentanoic acid (PubChem CID 166091575) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-imino-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-imino-2-methylidenepentanoic acid
PubChem CID166091575
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-imino-2-methylidenepentanoic acid
SMILES[H]/N=C(\CC)C(=C)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-5(7)4(2)6(8)9/h7H,2-3H2,1H3,(H,8,9)/b7-5+
InChIKeyMNROZCCRHLMFIF-FNORWQNLSA-N
XLogP1.06
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methylidenepentanoic acid?
The IUPAC name of 3-imino-2-methylidenepentanoic acid (CID 166091575) is 3-imino-2-methylidenepentanoic acid.
What is the SMILES notation for 3-imino-2-methylidenepentanoic acid?
The canonical SMILES for 3-imino-2-methylidenepentanoic acid is [H]/N=C(\CC)C(=C)C(=O)O.
What is the InChIKey of 3-imino-2-methylidenepentanoic acid?
The InChIKey is MNROZCCRHLMFIF-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-5(7)4(2)6(8)9/h7H,2-3H2,1H3,(H,8,9)/b7-5+.
What are the key properties of 3-imino-2-methylidenepentanoic acid?
3-imino-2-methylidenepentanoic acid has a molecular weight of 127.14 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methylidenepentanoic acid is sourced from PubChem (CID 166091575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).