buta-2,3-dienoyl(carboxy)carbamic acid

C6H5NO5 — CID 176532489

IUPACbuta-2,3-dienoyl(carboxy)carbamic acid
SMILESC=C=CC(=O)N(C(=O)O)C(=O)O
InChIInChI=1S/C6H5NO5/c1-2-3-4(8)7(5(9)10)6(11)12/h3H,1H2,(H,9,10)(H,11,12)
InChIKeyGEUXHONXAGELFI-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.51
Rot. Bonds1

About buta-2,3-dienoyl(carboxy)carbamic acid

buta-2,3-dienoyl(carboxy)carbamic acid (PubChem CID 176532489) has the molecular formula C6H5NO5 and a molecular weight of 171.11 g/mol. Its IUPAC name is buta-2,3-dienoyl(carboxy)carbamic acid.

Molecular Properties

Compound Namebuta-2,3-dienoyl(carboxy)carbamic acid
PubChem CID176532489
Molecular FormulaC6H5NO5
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Namebuta-2,3-dienoyl(carboxy)carbamic acid
SMILESC=C=CC(=O)N(C(=O)O)C(=O)O
InChIInChI=1S/C6H5NO5/c1-2-3-4(8)7(5(9)10)6(11)12/h3H,1H2,(H,9,10)(H,11,12)
InChIKeyGEUXHONXAGELFI-UHFFFAOYSA-N
XLogP0.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;buta-2,3-dienoic acid;hydride
CID 176540162
N-methyl-N-phenylbuta-2,3-dienamide
CID 12773177
buta-2,3-dienoic acid;ethene;prop-2-enoic acid
CID 88755428
methylsilyl buta-2,3-dienoate
CID 123240831
silyl buta-2,3-dienoate
CID 174913933
1,1,1-trichloropenta-3,4-dien-2-one
CID 10607579
(2S)-2,6-diamino-7-oxodeca-8,9-dienoic acid
CID 154502054
N-prop-2-enoylbuta-2,3-dienamide
CID 87127669
propa-1,2-diene;prop-2-enoic acid
CID 87528700
buta-2,3-dienyl(tert-butyl)carbamic acid
CID 176888686
penta-2,3,4-trienoyl fluoride
CID 139658986
N-methylsulfanylbuta-2,3-dienamide
CID 176523508

Frequently Asked Questions

What is the IUPAC name of buta-2,3-dienoyl(carboxy)carbamic acid?
The IUPAC name of buta-2,3-dienoyl(carboxy)carbamic acid (CID 176532489) is buta-2,3-dienoyl(carboxy)carbamic acid.
What is the SMILES notation for buta-2,3-dienoyl(carboxy)carbamic acid?
The canonical SMILES for buta-2,3-dienoyl(carboxy)carbamic acid is C=C=CC(=O)N(C(=O)O)C(=O)O.
What is the InChIKey of buta-2,3-dienoyl(carboxy)carbamic acid?
The InChIKey is GEUXHONXAGELFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5/c1-2-3-4(8)7(5(9)10)6(11)12/h3H,1H2,(H,9,10)(H,11,12).
What are the key properties of buta-2,3-dienoyl(carboxy)carbamic acid?
buta-2,3-dienoyl(carboxy)carbamic acid has a molecular weight of 171.11 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-2,3-dienoyl(carboxy)carbamic acid is sourced from PubChem (CID 176532489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).