(2Z)-2-(dimethylaminomethylidene)-3-oxobutanal

C7H11NO2 — CID 89112683

IUPAC(2Z)-2-(dimethylaminomethylidene)-3-oxobutanal
SMILESCC(=O)/C(C=O)=C\N(C)C
InChIInChI=1S/C7H11NO2/c1-6(10)7(5-9)4-8(2)3/h4-5H,1-3H3/b7-4-
InChIKeyFIWOQXCINOBJQH-DAXSKMNVSA-N
MW141.17 g/mol
LogP0.22
Rot. Bonds3

About (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal

(2Z)-2-(dimethylaminomethylidene)-3-oxobutanal (PubChem CID 89112683) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal.

Molecular Properties

Compound Name(2Z)-2-(dimethylaminomethylidene)-3-oxobutanal
PubChem CID89112683
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2Z)-2-(dimethylaminomethylidene)-3-oxobutanal
SMILESCC(=O)/C(C=O)=C\N(C)C
InChIInChI=1S/C7H11NO2/c1-6(10)7(5-9)4-8(2)3/h4-5H,1-3H3/b7-4-
InChIKeyFIWOQXCINOBJQH-DAXSKMNVSA-N
XLogP0.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(dimethylaminomethylidene)-3-oxobutanal
CID 88579820
(E)-3-(dimethylamino)-N,2-diformylprop-2-enamide
CID 42644716
(2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal
CID 168878863
(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid
CID 135176385
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
3-(dimethylamino)-2-methoxyprop-2-enal
CID 29417541
(Z)-3-(dimethylamino)-2-methoxyprop-2-enal
CID 13018403
3-(dimethylaminomethylidene)-1,1-difluoropentane-2,4-dione
CID 126740750
(Z)-1-N,1-N-dimethylprop-1-ene-1,2-diamine
CID 88777001
(E)-1-(dimethylamino)-2-methylpent-1-en-3-one
CID 12867317
dichloromethane;N,N-dimethylformamide;propan-2-one
CID 172808068
6-oxohepta-2,4-dienal
CID 54295604

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal?
The IUPAC name of (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal (CID 89112683) is (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal.
What is the SMILES notation for (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal?
The canonical SMILES for (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal is CC(=O)/C(C=O)=C\N(C)C.
What is the InChIKey of (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal?
The InChIKey is FIWOQXCINOBJQH-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(10)7(5-9)4-8(2)3/h4-5H,1-3H3/b7-4-.
What are the key properties of (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal?
(2Z)-2-(dimethylaminomethylidene)-3-oxobutanal has a molecular weight of 141.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethylaminomethylidene)-3-oxobutanal is sourced from PubChem (CID 89112683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).