4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid

C10H13NO4 — CID 20633701

IUPAC4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid
SMILESC=CCN(CC=C)C(=O)C(=O)CC(=O)O
InChIInChI=1S/C10H13NO4/c1-3-5-11(6-4-2)10(15)8(12)7-9(13)14/h3-4H,1-2,5-7H2,(H,13,14)
InChIKeyVZMKMJMYXQFRSN-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.23
Rot. Bonds7

About 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid

4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid (PubChem CID 20633701) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid
PubChem CID20633701
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid
SMILESC=CCN(CC=C)C(=O)C(=O)CC(=O)O
InChIInChI=1S/C10H13NO4/c1-3-5-11(6-4-2)10(15)8(12)7-9(13)14/h3-4H,1-2,5-7H2,(H,13,14)
InChIKeyVZMKMJMYXQFRSN-UHFFFAOYSA-N
XLogP0.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium N-(carboxymethyl)-N-prop-2-enylcarbamate
CID 90169836
2-[prop-2-enoyl(prop-2-enyl)amino]acetic acid
CID 79256407
prop-2-enyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567559
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
6-[bis(prop-2-enyl)amino]-6-oxohexanoic acid
CID 43529248
2-oxoethyl(prop-2-enyl)carbamic acid
CID 22125686
(Z)-2-[bis(prop-2-enyl)amino]but-2-enedioic acid
CID 87691672
2-[[2-[bis(prop-2-enyl)carbamoylamino]acetyl]amino]acetic acid
CID 61193722
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
(Z)-3-[bis(prop-2-enyl)amino]but-2-enoic acid
CID 21432845
2-hydroxy-N,N-bis(prop-2-enyl)acetamide
CID 13241436
4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108861100

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid?
The IUPAC name of 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid (CID 20633701) is 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid.
What is the SMILES notation for 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid?
The canonical SMILES for 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid is C=CCN(CC=C)C(=O)C(=O)CC(=O)O.
What is the InChIKey of 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid?
The InChIKey is VZMKMJMYXQFRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-5-11(6-4-2)10(15)8(12)7-9(13)14/h3-4H,1-2,5-7H2,(H,13,14).
What are the key properties of 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid?
4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid is sourced from PubChem (CID 20633701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).