(Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid

C12H9NO3 — CID 67866188

IUPAC(Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)C1=Cc2ccccc21
InChIInChI=1S/C12H9NO3/c13-11(14)6-10(12(15)16)9-5-7-3-1-2-4-8(7)9/h1-6H,(H2,13,14)(H,15,16)/b10-6-
InChIKeyQWVDOOFNEDJIKP-POHAHGRESA-N
MW215.21 g/mol
LogP1.04
Rot. Bonds3

About (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid

(Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid (PubChem CID 67866188) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid
PubChem CID67866188
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name(Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)C1=Cc2ccccc21
InChIInChI=1S/C12H9NO3/c13-11(14)6-10(12(15)16)9-5-7-3-1-2-4-8(7)9/h1-6H,(H2,13,14)(H,15,16)/b10-6-
InChIKeyQWVDOOFNEDJIKP-POHAHGRESA-N
XLogP1.04
TPSA80.39 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 ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

bicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboxamide
CID 45084239
(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid
CID 160713890
(Z)-4-amino-2-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
CID 19910847
(Z)-2-(2-hydroxyphenyl)but-2-enediamide
CID 174773571
(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid
CID 19910832
(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid
CID 70418993
N'-phenylmethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride
CID 88825651
anthracene-9,10-dione;carbamic acid
CID 70556478
3,3-bis(diphenylsilyl)prop-2-enamide
CID 154318174
(Z)-4-fluoren-9-ylidenebut-2-enamide
CID 125485255
indeno[1,2-b]pyrrole-3-carboxamide
CID 139207819
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid (CID 67866188) is (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid is NC(=O)/C=C(\C(=O)O)C1=Cc2ccccc21.
What is the InChIKey of (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid?
The InChIKey is QWVDOOFNEDJIKP-POHAHGRESA-N. The full InChI is InChI=1S/C12H9NO3/c13-11(14)6-10(12(15)16)9-5-7-3-1-2-4-8(7)9/h1-6H,(H2,13,14)(H,15,16)/b10-6-.
What are the key properties of (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid?
(Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 67866188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).