acetylene;2-methylidenebutanedioic acid;urea

C8H12N2O5 — CID 157377951

IUPACacetylene;2-methylidenebutanedioic acid;urea
SMILESC#C.C=C(CC(=O)O)C(=O)O.NC(N)=O
InChIInChI=1S/C5H6O4.C2H2.CH4N2O/c1-3(5(8)9)2-4(6)7;1-2;2-1(3)4/h1-2H2,(H,6,7)(H,8,9);1-2H;(H4,2,3,4)
InChIKeyBKNMBTAAFWVYGM-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.62
Rot. Bonds3

About acetylene;2-methylidenebutanedioic acid;urea

acetylene;2-methylidenebutanedioic acid;urea (PubChem CID 157377951) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is acetylene;2-methylidenebutanedioic acid;urea.

Molecular Properties

Compound Nameacetylene;2-methylidenebutanedioic acid;urea
PubChem CID157377951
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Nameacetylene;2-methylidenebutanedioic acid;urea
SMILESC#C.C=C(CC(=O)O)C(=O)O.NC(N)=O
InChIInChI=1S/C5H6O4.C2H2.CH4N2O/c1-3(5(8)9)2-4(6)7;1-2;2-1(3)4/h1-2H2,(H,6,7)(H,8,9);1-2H;(H4,2,3,4)
InChIKeyBKNMBTAAFWVYGM-UHFFFAOYSA-N
XLogP-0.62
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-methylidenebutanedioic acid;urea?
The IUPAC name of acetylene;2-methylidenebutanedioic acid;urea (CID 157377951) is acetylene;2-methylidenebutanedioic acid;urea.
What is the SMILES notation for acetylene;2-methylidenebutanedioic acid;urea?
The canonical SMILES for acetylene;2-methylidenebutanedioic acid;urea is C#C.C=C(CC(=O)O)C(=O)O.NC(N)=O.
What is the InChIKey of acetylene;2-methylidenebutanedioic acid;urea?
The InChIKey is BKNMBTAAFWVYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C2H2.CH4N2O/c1-3(5(8)9)2-4(6)7;1-2;2-1(3)4/h1-2H2,(H,6,7)(H,8,9);1-2H;(H4,2,3,4).
What are the key properties of acetylene;2-methylidenebutanedioic acid;urea?
acetylene;2-methylidenebutanedioic acid;urea has a molecular weight of 216.19 g/mol, XLogP of -0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-methylidenebutanedioic acid;urea is sourced from PubChem (CID 157377951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).