(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid

C11H8N2O4 — CID 170996262

IUPAC(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(C#N)c([N+](=O)[O-])c1/C=C/C(=O)O
InChIInChI=1S/C11H8N2O4/c1-7-2-3-8(6-12)11(13(16)17)9(7)4-5-10(14)15/h2-5H,1H3,(H,14,15)/b5-4+
InChIKeyRGVLJOSWSHVVKK-SNAWJCMRSA-N
MW232.20 g/mol
LogP1.87
Rot. Bonds3

About (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid

(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid (PubChem CID 170996262) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
PubChem CID170996262
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(C#N)c([N+](=O)[O-])c1/C=C/C(=O)O
InChIInChI=1S/C11H8N2O4/c1-7-2-3-8(6-12)11(13(16)17)9(7)4-5-10(14)15/h2-5H,1H3,(H,14,15)/b5-4+
InChIKeyRGVLJOSWSHVVKK-SNAWJCMRSA-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-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
CID 170996210
(E)-3-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 171015240
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
CID 134620420
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
(E)-3-(2-cyano-5-methyl-3-nitrophenyl)prop-2-enoic acid
CID 170995755
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid (CID 170996262) is (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid is Cc1ccc(C#N)c([N+](=O)[O-])c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid?
The InChIKey is RGVLJOSWSHVVKK-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-7-2-3-8(6-12)11(13(16)17)9(7)4-5-10(14)15/h2-5H,1H3,(H,14,15)/b5-4+.
What are the key properties of (E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid?
(E)-3-(3-cyano-6-methyl-2-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-6-methyl-2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 170996262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).