(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate

C12H9NO5 — CID 135069142

IUPAC(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate
SMILESO=C(/C=C1/CCC1=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO5/c14-11-6-1-8(11)7-12(15)18-10-4-2-9(3-5-10)13(16)17/h2-5,7H,1,6H2/b8-7-
InChIKeyAARVYNPHVQRACS-FPLPWBNLSA-N
MW247.21 g/mol
LogP1.79
Rot. Bonds3

About (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate

(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate (PubChem CID 135069142) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate
PubChem CID135069142
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate
SMILESO=C(/C=C1/CCC1=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO5/c14-11-6-1-8(11)7-12(15)18-10-4-2-9(3-5-10)13(16)17/h2-5,7H,1,6H2/b8-7-
InChIKeyAARVYNPHVQRACS-FPLPWBNLSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
CID 174317395
CID 174317395
(4-nitrophenyl) N-(2,5-dioxopyrrol-1-yl)carbamate
CID 123583999
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate?
The IUPAC name of (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate (CID 135069142) is (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate.
What is the SMILES notation for (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate?
The canonical SMILES for (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate is O=C(/C=C1/CCC1=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate?
The InChIKey is AARVYNPHVQRACS-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H9NO5/c14-11-6-1-8(11)7-12(15)18-10-4-2-9(3-5-10)13(16)17/h2-5,7H,1,6H2/b8-7-.
What are the key properties of (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate?
(4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate has a molecular weight of 247.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2Z)-2-(2-oxocyclobutylidene)acetate is sourced from PubChem (CID 135069142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).