3-carbamoyl-2-methylidenebut-3-enoic acid

C6H7NO3 — CID 71342236

IUPAC3-carbamoyl-2-methylidenebut-3-enoic acid
SMILESC=C(C(=C)C(=O)O)C(N)=O
InChIInChI=1S/C6H7NO3/c1-3(5(7)8)4(2)6(9)10/h1-2H2,(H2,7,8)(H,9,10)
InChIKeyJSXRVDKXGUUAPR-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.33
Rot. Bonds3

About 3-carbamoyl-2-methylidenebut-3-enoic acid

3-carbamoyl-2-methylidenebut-3-enoic acid (PubChem CID 71342236) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-carbamoyl-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name3-carbamoyl-2-methylidenebut-3-enoic acid
PubChem CID71342236
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-carbamoyl-2-methylidenebut-3-enoic acid
SMILESC=C(C(=C)C(=O)O)C(N)=O
InChIInChI=1S/C6H7NO3/c1-3(5(7)8)4(2)6(9)10/h1-2H2,(H2,7,8)(H,9,10)
InChIKeyJSXRVDKXGUUAPR-UHFFFAOYSA-N
XLogP-0.33
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenepropanedioic acid;hydrate
CID 158875494
2-aminoprop-2-enamide
CID 3332061
carbonic acid;oxamic acid
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2,3,4,5,6,7-hexamethylidenetridecanediamide
CID 154984566
2-methylprop-2-enamide;2-methylprop-2-enoic acid;propan-2-one
CID 159159357
lithium;hydride;oxamic acid
CID 173115003
4-carbamoyl-2-methylidenepent-4-enoic acid
CID 87629138
carbamic acid;nickel(2+);sulfanide
CID 175324677
carbamic acid;formaldehyde
CID 173133375
2-trimethylsilylprop-2-enamide
CID 10351809
2-aminoprop-2-enamide;prop-2-enoic acid
CID 173105989
N'-(hydroxymethyl)-2-methylidenepropanediamide
CID 19799962

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-methylidenebut-3-enoic acid?
The IUPAC name of 3-carbamoyl-2-methylidenebut-3-enoic acid (CID 71342236) is 3-carbamoyl-2-methylidenebut-3-enoic acid.
What is the SMILES notation for 3-carbamoyl-2-methylidenebut-3-enoic acid?
The canonical SMILES for 3-carbamoyl-2-methylidenebut-3-enoic acid is C=C(C(=C)C(=O)O)C(N)=O.
What is the InChIKey of 3-carbamoyl-2-methylidenebut-3-enoic acid?
The InChIKey is JSXRVDKXGUUAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-3(5(7)8)4(2)6(9)10/h1-2H2,(H2,7,8)(H,9,10).
What are the key properties of 3-carbamoyl-2-methylidenebut-3-enoic acid?
3-carbamoyl-2-methylidenebut-3-enoic acid has a molecular weight of 141.13 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 71342236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).