(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid

C11H8N2O4 — CID 170996210

IUPAC(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O4/c1-7-4-8(2-3-10(14)15)5-9(6-12)11(7)13(16)17/h2-5H,1H3,(H,14,15)/b3-2+
InChIKeyGKUMRMKEARMRSE-NSCUHMNNSA-N
MW232.20 g/mol
LogP1.87
Rot. Bonds3

About (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid

(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid (PubChem CID 170996210) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
PubChem CID170996210
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O4/c1-7-4-8(2-3-10(14)15)5-9(6-12)11(7)13(16)17/h2-5H,1H3,(H,14,15)/b3-2+
InChIKeyGKUMRMKEARMRSE-NSCUHMNNSA-N
XLogP1.87
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.87
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-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
CID 170996262
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
(E)-3-(2-cyano-5-methyl-3-nitrophenyl)prop-2-enoic acid
CID 170995755
(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid
CID 171015121
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
CID 171017147

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid (CID 170996210) is (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C#N)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid?
The InChIKey is GKUMRMKEARMRSE-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-7-4-8(2-3-10(14)15)5-9(6-12)11(7)13(16)17/h2-5H,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid?
(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid has a molecular weight of 232.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 170996210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).