(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid

C10H6N2O4 — CID 90150539

IUPAC(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O4/c11-6-8-3-1-7(2-4-10(13)14)5-9(8)12(15)16/h1-5H,(H,13,14)/b4-2+
InChIKeyAXTIECRUOQLFMX-DUXPYHPUSA-N
MW218.17 g/mol
LogP1.56
Rot. Bonds3

About (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid

(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid (PubChem CID 90150539) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
PubChem CID90150539
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O4/c11-6-8-3-1-7(2-4-10(13)14)5-9(8)12(15)16/h1-5H,(H,13,14)/b4-2+
InChIKeyAXTIECRUOQLFMX-DUXPYHPUSA-N
XLogP1.56
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
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

(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid
CID 171018136
(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
CID 170996210
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
CID 169462311

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid (CID 90150539) is (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid is N#Cc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is AXTIECRUOQLFMX-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H6N2O4/c11-6-8-3-1-7(2-4-10(13)14)5-9(8)12(15)16/h1-5H,(H,13,14)/b4-2+.
What are the key properties of (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid?
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 218.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 90150539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).