(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid

C10H8N2O5 — CID 19910829

IUPAC(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O5/c11-9(13)5-8(10(14)15)6-1-3-7(4-2-6)12(16)17/h1-5H,(H2,11,13)(H,14,15)/b8-5-
InChIKeyRGPBOTYPTDZCPY-YVMONPNESA-N
MW236.18 g/mol
LogP0.55
Rot. Bonds4

About (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid

(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid (PubChem CID 19910829) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid
PubChem CID19910829
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O5/c11-9(13)5-8(10(14)15)6-1-3-7(4-2-6)12(16)17/h1-5H,(H2,11,13)(H,14,15)/b8-5-
InChIKeyRGPBOTYPTDZCPY-YVMONPNESA-N
XLogP0.55
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 911021
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate
CID 6931856
cesium;hydride;4-nitrobenzoic acid
CID 174438488
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid (CID 19910829) is (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid is NC(=O)/C=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid?
The InChIKey is RGPBOTYPTDZCPY-YVMONPNESA-N. The full InChI is InChI=1S/C10H8N2O5/c11-9(13)5-8(10(14)15)6-1-3-7(4-2-6)12(16)17/h1-5H,(H2,11,13)(H,14,15)/b8-5-.
What are the key properties of (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid?
(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid has a molecular weight of 236.18 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 19910829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).