butanediamide;prop-2-enoic acid

C7H12N2O4 — CID 175731434

IUPACbutanediamide;prop-2-enoic acid
SMILESC=CC(=O)O.NC(=O)CCC(N)=O
InChIInChI=1S/C4H8N2O2.C3H4O2/c5-3(7)1-2-4(6)8;1-2-3(4)5/h1-2H2,(H2,5,7)(H2,6,8);2H,1H2,(H,4,5)
InChIKeyYHIKTKDWTPUBKG-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.01
Rot. Bonds4

About butanediamide;prop-2-enoic acid

butanediamide;prop-2-enoic acid (PubChem CID 175731434) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is butanediamide;prop-2-enoic acid.

Molecular Properties

Compound Namebutanediamide;prop-2-enoic acid
PubChem CID175731434
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Namebutanediamide;prop-2-enoic acid
SMILESC=CC(=O)O.NC(=O)CCC(N)=O
InChIInChI=1S/C4H8N2O2.C3H4O2/c5-3(7)1-2-4(6)8;1-2-3(4)5/h1-2H2,(H2,5,7)(H2,6,8);2H,1H2,(H,4,5)
InChIKeyYHIKTKDWTPUBKG-UHFFFAOYSA-N
XLogP-1.01
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanediamide;prop-2-enoic acid?
The IUPAC name of butanediamide;prop-2-enoic acid (CID 175731434) is butanediamide;prop-2-enoic acid.
What is the SMILES notation for butanediamide;prop-2-enoic acid?
The canonical SMILES for butanediamide;prop-2-enoic acid is C=CC(=O)O.NC(=O)CCC(N)=O.
What is the InChIKey of butanediamide;prop-2-enoic acid?
The InChIKey is YHIKTKDWTPUBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2.C3H4O2/c5-3(7)1-2-4(6)8;1-2-3(4)5/h1-2H2,(H2,5,7)(H2,6,8);2H,1H2,(H,4,5).
What are the key properties of butanediamide;prop-2-enoic acid?
butanediamide;prop-2-enoic acid has a molecular weight of 188.18 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanediamide;prop-2-enoic acid is sourced from PubChem (CID 175731434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).