(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid

C13H12N2O6 — CID 88751287

IUPAC(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid
SMILESC=CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C/C=C/C(=O)O
InChIInChI=1S/C13H12N2O6/c1-2-4-9-7-10(14(18)19)8-12(15(20)21)11(9)5-3-6-13(16)17/h2-3,6-8H,1,4-5H2,(H,16,17)/b6-3+
InChIKeyRJFLKPKCTYUSGK-ZZXKWVIFSA-N
MW292.25 g/mol
LogP2.41
Rot. Bonds7

About (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid

(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid (PubChem CID 88751287) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid
PubChem CID88751287
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid
SMILESC=CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C/C=C/C(=O)O
InChIInChI=1S/C13H12N2O6/c1-2-4-9-7-10(14(18)19)8-12(15(20)21)11(9)5-3-6-13(16)17/h2-3,6-8H,1,4-5H2,(H,16,17)/b6-3+
InChIKeyRJFLKPKCTYUSGK-ZZXKWVIFSA-N
XLogP2.41
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
(E)-4-(2,6-dinitro-4-octan-2-ylphenyl)but-2-enoic acid
CID 88764989
azane;2,4,6-trinitrobenzoic acid
CID 173315139
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
2-(2,4-dinitrophenyl)-N,N-bis(prop-2-enyl)acetamide
CID 4628427
2,4,6-trinitrobenzoic acid
CID 8518
4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid
CID 174500472
3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
CID 88708333
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186
2,3-dimethyl-4-nitro-6-prop-2-enylphenol
CID 10488526
3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide
CID 175265315

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid (CID 88751287) is (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid is C=CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid?
The InChIKey is RJFLKPKCTYUSGK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-2-4-9-7-10(14(18)19)8-12(15(20)21)11(9)5-3-6-13(16)17/h2-3,6-8H,1,4-5H2,(H,16,17)/b6-3+.
What are the key properties of (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid?
(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid has a molecular weight of 292.25 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid is sourced from PubChem (CID 88751287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).