ethane;N-formyl-2,3-dimethylbut-2-enamide

C9H17NO2 — CID 142271872

IUPACethane;N-formyl-2,3-dimethylbut-2-enamide
SMILESCC.CC(C)=C(C)C(=O)NC=O
InChIInChI=1S/C7H11NO2.C2H6/c1-5(2)6(3)7(10)8-4-9;1-2/h4H,1-3H3,(H,8,9,10);1-2H3
InChIKeyGBBBBNNERZVMMB-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.64
Rot. Bonds2

About ethane;N-formyl-2,3-dimethylbut-2-enamide

ethane;N-formyl-2,3-dimethylbut-2-enamide (PubChem CID 142271872) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethane;N-formyl-2,3-dimethylbut-2-enamide.

Molecular Properties

Compound Nameethane;N-formyl-2,3-dimethylbut-2-enamide
PubChem CID142271872
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethane;N-formyl-2,3-dimethylbut-2-enamide
SMILESCC.CC(C)=C(C)C(=O)NC=O
InChIInChI=1S/C7H11NO2.C2H6/c1-5(2)6(3)7(10)8-4-9;1-2/h4H,1-3H3,(H,8,9,10);1-2H3
InChIKeyGBBBBNNERZVMMB-UHFFFAOYSA-N
XLogP1.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-N-formyl-5,6-dimethyl-2-methylidenehepta-3,5-dienamide
CID 142170596
N-bromo-2,3-dimethylbut-2-enamide
CID 175154463
N-(dimethylcarbamoyl)formamide
CID 21483017
2,3-dimethyl-N-(2-methylprop-2-enoyl)but-2-enamide
CID 175801770
N,2-diformyl-3-hydroxyprop-2-enamide
CID 71361575
N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021
(E)-3-(dimethylamino)-N,2-diformylprop-2-enamide
CID 42644716
(2Z)-N-formyl-2-(methylaminomethylidene)butanamide
CID 154939829
N-(1,1-difluoroprop-1-en-2-yl)formamide
CID 174767420
(Z)-2-formamido-3-hydroxybut-2-enamide
CID 131854326
ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
N-(1-hydroxypropan-2-yl)-2,3-dimethylbut-2-enamide
CID 130679388

Frequently Asked Questions

What is the IUPAC name of ethane;N-formyl-2,3-dimethylbut-2-enamide?
The IUPAC name of ethane;N-formyl-2,3-dimethylbut-2-enamide (CID 142271872) is ethane;N-formyl-2,3-dimethylbut-2-enamide.
What is the SMILES notation for ethane;N-formyl-2,3-dimethylbut-2-enamide?
The canonical SMILES for ethane;N-formyl-2,3-dimethylbut-2-enamide is CC.CC(C)=C(C)C(=O)NC=O.
What is the InChIKey of ethane;N-formyl-2,3-dimethylbut-2-enamide?
The InChIKey is GBBBBNNERZVMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C2H6/c1-5(2)6(3)7(10)8-4-9;1-2/h4H,1-3H3,(H,8,9,10);1-2H3.
What are the key properties of ethane;N-formyl-2,3-dimethylbut-2-enamide?
ethane;N-formyl-2,3-dimethylbut-2-enamide has a molecular weight of 171.24 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-formyl-2,3-dimethylbut-2-enamide is sourced from PubChem (CID 142271872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).