4-methyl-2-methyliminopent-3-enal

C7H11NO — CID 87414246

IUPAC4-methyl-2-methyliminopent-3-enal
SMILESC/N=C(\C=O)C=C(C)C
InChIInChI=1S/C7H11NO/c1-6(2)4-7(5-9)8-3/h4-5H,1-3H3/b8-7-
InChIKeyGGBBKFDIYDMJDZ-FPLPWBNLSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds2

About 4-methyl-2-methyliminopent-3-enal

4-methyl-2-methyliminopent-3-enal (PubChem CID 87414246) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-methyl-2-methyliminopent-3-enal.

Molecular Properties

Compound Name4-methyl-2-methyliminopent-3-enal
PubChem CID87414246
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-methyl-2-methyliminopent-3-enal
SMILESC/N=C(\C=O)C=C(C)C
InChIInChI=1S/C7H11NO/c1-6(2)4-7(5-9)8-3/h4-5H,1-3H3/b8-7-
InChIKeyGGBBKFDIYDMJDZ-FPLPWBNLSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
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 4-methyl-2-methyliminopent-3-enal?
The IUPAC name of 4-methyl-2-methyliminopent-3-enal (CID 87414246) is 4-methyl-2-methyliminopent-3-enal.
What is the SMILES notation for 4-methyl-2-methyliminopent-3-enal?
The canonical SMILES for 4-methyl-2-methyliminopent-3-enal is C/N=C(\C=O)C=C(C)C.
What is the InChIKey of 4-methyl-2-methyliminopent-3-enal?
The InChIKey is GGBBKFDIYDMJDZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(2)4-7(5-9)8-3/h4-5H,1-3H3/b8-7-.
What are the key properties of 4-methyl-2-methyliminopent-3-enal?
4-methyl-2-methyliminopent-3-enal has a molecular weight of 125.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methyliminopent-3-enal is sourced from PubChem (CID 87414246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).