(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate

C10H8N2O5 — CID 67832238

IUPAC(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
SMILESNC(=O)/C=C\C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O5/c11-9(13)5-6-10(14)17-8-3-1-7(2-4-8)12(15)16/h1-6H,(H2,11,13)/b6-5-
InChIKeyLFNIENONUKTOAJ-WAYWQWQTSA-N
MW236.18 g/mol
LogP0.54
Rot. Bonds4

About (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate

(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate (PubChem CID 67832238) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
PubChem CID67832238
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
SMILESNC(=O)/C=C\C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O5/c11-9(13)5-6-10(14)17-8-3-1-7(2-4-8)12(15)16/h1-6H,(H2,11,13)/b6-5-
InChIKeyLFNIENONUKTOAJ-WAYWQWQTSA-N
XLogP0.54
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
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

[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate
CID 139920341
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
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(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 7005052
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate?
The IUPAC name of (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate (CID 67832238) is (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate?
The canonical SMILES for (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate is NC(=O)/C=C\C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate?
The InChIKey is LFNIENONUKTOAJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H8N2O5/c11-9(13)5-6-10(14)17-8-3-1-7(2-4-8)12(15)16/h1-6H,(H2,11,13)/b6-5-.
What are the key properties of (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate?
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate has a molecular weight of 236.18 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 67832238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).