(Z)-but-2-enedioic acid;3H-quinolin-2-one

C13H11NO5 — CID 162307464

IUPAC(Z)-but-2-enedioic acid;3H-quinolin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=C1CC=c2ccccc2=N1
InChIInChI=1S/C9H7NO.C4H4O4/c11-9-6-5-7-3-1-2-4-8(7)10-9;5-3(6)1-2-4(7)8/h1-5H,6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOUHYMVDZBOQJNA-BTJKTKAUSA-N
MW261.23 g/mol
LogP-0.27
Rot. Bonds2

About (Z)-but-2-enedioic acid;3H-quinolin-2-one

(Z)-but-2-enedioic acid;3H-quinolin-2-one (PubChem CID 162307464) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3H-quinolin-2-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3H-quinolin-2-one
PubChem CID162307464
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(Z)-but-2-enedioic acid;3H-quinolin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=C1CC=c2ccccc2=N1
InChIInChI=1S/C9H7NO.C4H4O4/c11-9-6-5-7-3-1-2-4-8(7)10-9;5-3(6)1-2-4(7)8/h1-5H,6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOUHYMVDZBOQJNA-BTJKTKAUSA-N
XLogP-0.27
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-6aH-phenanthridine-3-carboxylic acid
CID 118009871
5-Carboxyindole-2-one
CID 46739852
2,3-Dioxoquinoxaline-5-carboxylic acid
CID 67799393
(E)-3-(2-oxo-8H-quinolin-3-yl)prop-2-enoic acid
CID 88210007
2-(2-Oxoquinolin-3-ylidene)acetic acid
CID 141001940
(4Z)-3-methylimino-4-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497137
(3Z)-4-methylimino-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497201
2-oxo-3H-quinoline-7-carboxylic acid
CID 152026221
2-Oxoindole-6-carboxylic acid
CID 153930756
(E)-but-2-enedioic acid;indol-2-one
CID 172830994
4-Carboxyimino-2,7-dimethylocta-2,6-dienedioic acid
CID 175333031
4-Butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 175352820

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3H-quinolin-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;3H-quinolin-2-one (CID 162307464) is (Z)-but-2-enedioic acid;3H-quinolin-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;3H-quinolin-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;3H-quinolin-2-one is O=C(O)/C=C\C(=O)O.O=C1CC=c2ccccc2=N1.
What is the InChIKey of (Z)-but-2-enedioic acid;3H-quinolin-2-one?
The InChIKey is OUHYMVDZBOQJNA-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H7NO.C4H4O4/c11-9-6-5-7-3-1-2-4-8(7)10-9;5-3(6)1-2-4(7)8/h1-5H,6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3H-quinolin-2-one?
(Z)-but-2-enedioic acid;3H-quinolin-2-one has a molecular weight of 261.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3H-quinolin-2-one is sourced from PubChem (CID 162307464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).