(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid

C12H9NO3 — CID 70362896

IUPAC(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc2c(c1)C=C2
InChIInChI=1S/C12H9NO3/c14-11(5-6-12(15)16)13-10-4-3-8-1-2-9(8)7-10/h1-7H,(H,13,14)(H,15,16)/b6-5-
InChIKeySSWXPBSDAAIYML-WAYWQWQTSA-N
MW215.21 g/mol
LogP1.75
Rot. Bonds3

About (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid

(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid (PubChem CID 70362896) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
PubChem CID70362896
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc2c(c1)C=C2
InChIInChI=1S/C12H9NO3/c14-11(5-6-12(15)16)13-10-4-3-8-1-2-9(8)7-10/h1-7H,(H,13,14)(H,15,16)/b6-5-
InChIKeySSWXPBSDAAIYML-WAYWQWQTSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
CID 754037

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid (CID 70362896) is (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc2c(c1)C=C2.
What is the InChIKey of (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid?
The InChIKey is SSWXPBSDAAIYML-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(5-6-12(15)16)13-10-4-3-8-1-2-9(8)7-10/h1-7H,(H,13,14)(H,15,16)/b6-5-.
What are the key properties of (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid?
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 70362896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).