4-imino-2-methylbutanal

C5H9NO — CID 148810573

IUPAC4-imino-2-methylbutanal
SMILES[H]/N=C/CC(C)C=O
InChIInChI=1S/C5H9NO/c1-5(4-7)2-3-6/h3-6H,2H2,1H3/b6-3+
InChIKeyXPWHSMGGMYHRCQ-ZZXKWVIFSA-N
MW99.13 g/mol
LogP0.86
Rot. Bonds3

About 4-imino-2-methylbutanal

4-imino-2-methylbutanal (PubChem CID 148810573) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 4-imino-2-methylbutanal.

Molecular Properties

Compound Name4-imino-2-methylbutanal
PubChem CID148810573
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name4-imino-2-methylbutanal
SMILES[H]/N=C/CC(C)C=O
InChIInChI=1S/C5H9NO/c1-5(4-7)2-3-6/h3-6H,2H2,1H3/b6-3+
InChIKeyXPWHSMGGMYHRCQ-ZZXKWVIFSA-N
XLogP0.86
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.86
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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Related Compounds

2-ethyl-4-iminobutanal
CID 173121317
4-imino-2-methylbutanamide
CID 174442854
(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
CID 159356826
3-ethylphosphanylbutan-1-imine
CID 123356939
3,6-dimethylheptan-1-imine
CID 175257042
(3R)-5-imino-3-methylpent-1-en-2-ol
CID 152818333
3-iminopropane-1,1-diamine
CID 123272207
[(2S)-4-iminobutan-2-yl]-methylcarbamic acid
CID 175269858
(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide
CID 174601107
4-methylheptane-1,7-diimine
CID 139852006
ethenyl 4-imino-2-methoxybutanoate
CID 163859415
(Z)-3-[(2S)-butan-2-yl]hex-4-en-1-imine
CID 118687334

Frequently Asked Questions

What is the IUPAC name of 4-imino-2-methylbutanal?
The IUPAC name of 4-imino-2-methylbutanal (CID 148810573) is 4-imino-2-methylbutanal.
What is the SMILES notation for 4-imino-2-methylbutanal?
The canonical SMILES for 4-imino-2-methylbutanal is [H]/N=C/CC(C)C=O.
What is the InChIKey of 4-imino-2-methylbutanal?
The InChIKey is XPWHSMGGMYHRCQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(4-7)2-3-6/h3-6H,2H2,1H3/b6-3+.
What are the key properties of 4-imino-2-methylbutanal?
4-imino-2-methylbutanal has a molecular weight of 99.13 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2-methylbutanal is sourced from PubChem (CID 148810573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).