2-prop-1-en-2-yliminopropanal

C6H9NO — CID 144727018

IUPAC2-prop-1-en-2-yliminopropanal
SMILESC=C(C)/N=C(\C)C=O
InChIInChI=1S/C6H9NO/c1-5(2)7-6(3)4-8/h4H,1H2,2-3H3/b7-6+
InChIKeyJACZXFJABLHVKY-VOTSOKGWSA-N
MW111.14 g/mol
LogP1.18
Rot. Bonds2

About 2-prop-1-en-2-yliminopropanal

2-prop-1-en-2-yliminopropanal (PubChem CID 144727018) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-prop-1-en-2-yliminopropanal.

Molecular Properties

Compound Name2-prop-1-en-2-yliminopropanal
PubChem CID144727018
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-prop-1-en-2-yliminopropanal
SMILESC=C(C)/N=C(\C)C=O
InChIInChI=1S/C6H9NO/c1-5(2)7-6(3)4-8/h4H,1H2,2-3H3/b7-6+
InChIKeyJACZXFJABLHVKY-VOTSOKGWSA-N
XLogP1.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.18
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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Related Compounds

(Z)-4-prop-1-en-2-yliminopent-2-en-2-amine
CID 142163873
2-methyl(113C)prop-2-enal
CID 71749931
(E)-4,5-dimethyl-N-prop-1-en-2-ylhex-3-en-2-imine
CID 134604866
(Z)-3-methyl-N-prop-1-en-2-ylpent-3-en-2-imine
CID 142024841
benzene;2-methylprop-2-enal
CID 87152273
ethanol;2-methylprop-2-enal
CID 88639201
acetic acid;2-methylprop-2-enal;propan-2-one
CID 162217327
3-methyl-N-prop-1-en-2-ylbut-2-enimidoyl chloride
CID 138554186
4-methyl-2-methylidenepent-3-enal
CID 118287725
3,4-dimethyl-N-prop-1-en-2-ylpent-3-en-2-imine
CID 144835890
methyl N-prop-1-en-2-ylprop-2-enimidate
CID 143198222
2-methylprop-2-enal;thiocyanic acid
CID 174678283

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yliminopropanal?
The IUPAC name of 2-prop-1-en-2-yliminopropanal (CID 144727018) is 2-prop-1-en-2-yliminopropanal.
What is the SMILES notation for 2-prop-1-en-2-yliminopropanal?
The canonical SMILES for 2-prop-1-en-2-yliminopropanal is C=C(C)/N=C(\C)C=O.
What is the InChIKey of 2-prop-1-en-2-yliminopropanal?
The InChIKey is JACZXFJABLHVKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(2)7-6(3)4-8/h4H,1H2,2-3H3/b7-6+.
What are the key properties of 2-prop-1-en-2-yliminopropanal?
2-prop-1-en-2-yliminopropanal has a molecular weight of 111.14 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yliminopropanal is sourced from PubChem (CID 144727018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).