(3-methyl-2-oxobut-3-enyl)carbamic acid

C6H9NO3 — CID 22435573

IUPAC(3-methyl-2-oxobut-3-enyl)carbamic acid
SMILESC=C(C)C(=O)CNC(=O)O
InChIInChI=1S/C6H9NO3/c1-4(2)5(8)3-7-6(9)10/h7H,1,3H2,2H3,(H,9,10)
InChIKeyUPDSGCMSQXISCH-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.40
Rot. Bonds3

About (3-methyl-2-oxobut-3-enyl)carbamic acid

(3-methyl-2-oxobut-3-enyl)carbamic acid (PubChem CID 22435573) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (3-methyl-2-oxobut-3-enyl)carbamic acid.

Molecular Properties

Compound Name(3-methyl-2-oxobut-3-enyl)carbamic acid
PubChem CID22435573
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(3-methyl-2-oxobut-3-enyl)carbamic acid
SMILESC=C(C)C(=O)CNC(=O)O
InChIInChI=1S/C6H9NO3/c1-4(2)5(8)3-7-6(9)10/h7H,1,3H2,2H3,(H,9,10)
InChIKeyUPDSGCMSQXISCH-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-methyl-2-oxobut-3-enyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
2-bromoprop-2-enylcarbamic acid
CID 118140795
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
sodium 2-(carboxyamino)acetate
CID 58758121
3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
2-oxobutylcarbamic acid
CID 87278919
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
1-(2-methoxyethylamino)-3-methylbut-3-en-2-one
CID 116591519
[(Z)-4-hydroxy-2-methylbut-2-enyl]carbamic acid
CID 156565548
(3,4,4-trichloro-2-methylidenebutyl)carbamic acid
CID 175088916
3,4-dimethyl-1-N,2-N-bis(4-methyl-3-oxopent-4-enyl)cyclobuta-1,3-diene-1,2-dicarboxamide
CID 67764312
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxobut-3-enyl)carbamic acid?
The IUPAC name of (3-methyl-2-oxobut-3-enyl)carbamic acid (CID 22435573) is (3-methyl-2-oxobut-3-enyl)carbamic acid.
What is the SMILES notation for (3-methyl-2-oxobut-3-enyl)carbamic acid?
The canonical SMILES for (3-methyl-2-oxobut-3-enyl)carbamic acid is C=C(C)C(=O)CNC(=O)O.
What is the InChIKey of (3-methyl-2-oxobut-3-enyl)carbamic acid?
The InChIKey is UPDSGCMSQXISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4(2)5(8)3-7-6(9)10/h7H,1,3H2,2H3,(H,9,10).
What are the key properties of (3-methyl-2-oxobut-3-enyl)carbamic acid?
(3-methyl-2-oxobut-3-enyl)carbamic acid has a molecular weight of 143.14 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxobut-3-enyl)carbamic acid is sourced from PubChem (CID 22435573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).