acetic acid;but-2-enedioic acid;pyrrolidin-2-one

C10H15NO7 — CID 70545250

IUPACacetic acid;but-2-enedioic acid;pyrrolidin-2-one
SMILESCC(=O)O.O=C(O)C=CC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H4O4.C2H4O2/c6-4-2-1-3-5-4;5-3(6)1-2-4(7)8;1-2(3)4/h1-3H2,(H,5,6);1-2H,(H,5,6)(H,7,8);1H3,(H,3,4)
InChIKeyUNROSRBVIRUCHD-UHFFFAOYSA-N
MW261.23 g/mol
LogP-0.30
Rot. Bonds2

About acetic acid;but-2-enedioic acid;pyrrolidin-2-one

acetic acid;but-2-enedioic acid;pyrrolidin-2-one (PubChem CID 70545250) has the molecular formula C10H15NO7 and a molecular weight of 261.23 g/mol. Its IUPAC name is acetic acid;but-2-enedioic acid;pyrrolidin-2-one.

Molecular Properties

Compound Nameacetic acid;but-2-enedioic acid;pyrrolidin-2-one
PubChem CID70545250
Molecular FormulaC10H15NO7
Molecular Weight261.23 g/mol
Exact Mass261.08
IUPAC Nameacetic acid;but-2-enedioic acid;pyrrolidin-2-one
SMILESCC(=O)O.O=C(O)C=CC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H4O4.C2H4O2/c6-4-2-1-3-5-4;5-3(6)1-2-4(7)8;1-2(3)4/h1-3H2,(H,5,6);1-2H,(H,5,6)(H,7,8);1H3,(H,3,4)
InChIKeyUNROSRBVIRUCHD-UHFFFAOYSA-N
XLogP-0.30
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-normal-butyl maleamic acid
CID 5355547
(E)-4-(butylamino)-4-oxobut-2-enoic acid
CID 5875651
4-(Butylamino)-4-oxobut-2-enoic acid
CID 97787
Prop-2-enoic acid;pyrrolidin-2-one
CID 275339
(2Z)-4-[(3-Carboxypropyl)amino]-4-oxo-2-butenoic acid
CID 11008966
(Z)-but-2-enedioic acid;pyrrolidine
CID 12196048
(E)-but-2-enedioic acid;pyrrolidine
CID 19079055
(E)-but-2-enedioic acid;pyrrolidin-2-one
CID 19757929
Bis(prop-2-enoic acid);pyrrolidin-2-one
CID 20263302
4-(3-Carboxypropylamino)-4-oxobut-2-enoic acid
CID 54517975
(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid
CID 60940499
(Z)-but-2-enedioic acid;pyrrolidin-2-one
CID 67142425

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-2-enedioic acid;pyrrolidin-2-one?
The IUPAC name of acetic acid;but-2-enedioic acid;pyrrolidin-2-one (CID 70545250) is acetic acid;but-2-enedioic acid;pyrrolidin-2-one.
What is the SMILES notation for acetic acid;but-2-enedioic acid;pyrrolidin-2-one?
The canonical SMILES for acetic acid;but-2-enedioic acid;pyrrolidin-2-one is CC(=O)O.O=C(O)C=CC(=O)O.O=C1CCCN1.
What is the InChIKey of acetic acid;but-2-enedioic acid;pyrrolidin-2-one?
The InChIKey is UNROSRBVIRUCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C4H4O4.C2H4O2/c6-4-2-1-3-5-4;5-3(6)1-2-4(7)8;1-2(3)4/h1-3H2,(H,5,6);1-2H,(H,5,6)(H,7,8);1H3,(H,3,4).
What are the key properties of acetic acid;but-2-enedioic acid;pyrrolidin-2-one?
acetic acid;but-2-enedioic acid;pyrrolidin-2-one has a molecular weight of 261.23 g/mol, XLogP of -0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-2-enedioic acid;pyrrolidin-2-one is sourced from PubChem (CID 70545250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).