2-imino-4-methylpent-3-enal

C6H9NO — CID 143827156

IUPAC2-imino-4-methylpent-3-enal
SMILES[H]/N=C(\C=O)C=C(C)C
InChIInChI=1S/C6H9NO/c1-5(2)3-6(7)4-8/h3-4,7H,1-2H3/b7-6-
InChIKeyLFBBPYYCNSZVRX-SREVYHEPSA-N
MW111.14 g/mol
LogP1.17
Rot. Bonds2

About 2-imino-4-methylpent-3-enal

2-imino-4-methylpent-3-enal (PubChem CID 143827156) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-imino-4-methylpent-3-enal.

Molecular Properties

Compound Name2-imino-4-methylpent-3-enal
PubChem CID143827156
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-imino-4-methylpent-3-enal
SMILES[H]/N=C(\C=O)C=C(C)C
InChIInChI=1S/C6H9NO/c1-5(2)3-6(7)4-8/h3-4,7H,1-2H3/b7-6-
InChIKeyLFBBPYYCNSZVRX-SREVYHEPSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imino-4-methylpent-3-enal?
The IUPAC name of 2-imino-4-methylpent-3-enal (CID 143827156) is 2-imino-4-methylpent-3-enal.
What is the SMILES notation for 2-imino-4-methylpent-3-enal?
The canonical SMILES for 2-imino-4-methylpent-3-enal is [H]/N=C(\C=O)C=C(C)C.
What is the InChIKey of 2-imino-4-methylpent-3-enal?
The InChIKey is LFBBPYYCNSZVRX-SREVYHEPSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(2)3-6(7)4-8/h3-4,7H,1-2H3/b7-6-.
What are the key properties of 2-imino-4-methylpent-3-enal?
2-imino-4-methylpent-3-enal has a molecular weight of 111.14 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-methylpent-3-enal is sourced from PubChem (CID 143827156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).