(E)-2,3-dinitro-4-phenylhex-2-enoic acid

C12H12N2O6 — CID 88709614

IUPAC(E)-2,3-dinitro-4-phenylhex-2-enoic acid
SMILESCCC(/C(=C(/C(=O)O)[N+](=O)[O-])[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H12N2O6/c1-2-9(8-6-4-3-5-7-8)10(13(17)18)11(12(15)16)14(19)20/h3-7,9H,2H2,1H3,(H,15,16)/b11-10+
InChIKeyAQCKTKODYIQTQO-ZHACJKMWSA-N
MW280.24 g/mol
LogP2.03
Rot. Bonds6

About (E)-2,3-dinitro-4-phenylhex-2-enoic acid

(E)-2,3-dinitro-4-phenylhex-2-enoic acid (PubChem CID 88709614) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (E)-2,3-dinitro-4-phenylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dinitro-4-phenylhex-2-enoic acid
PubChem CID88709614
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(E)-2,3-dinitro-4-phenylhex-2-enoic acid
SMILESCCC(/C(=C(/C(=O)O)[N+](=O)[O-])[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H12N2O6/c1-2-9(8-6-4-3-5-7-8)10(13(17)18)11(12(15)16)14(19)20/h3-7,9H,2H2,1H3,(H,15,16)/b11-10+
InChIKeyAQCKTKODYIQTQO-ZHACJKMWSA-N
XLogP2.03
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

nitro 2-phenylbutanoate
CID 69413805
2-imino-3-phenylpentanoic acid
CID 174622056
(2R)-2-phenylbutanamide
CID 139147476
amino 2-phenylbutanoate
CID 21430295
oxalic acid;1-phenylpropylbenzene
CID 67824543
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one
CID 63748008
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dinitro-4-phenylhex-2-enoic acid?
The IUPAC name of (E)-2,3-dinitro-4-phenylhex-2-enoic acid (CID 88709614) is (E)-2,3-dinitro-4-phenylhex-2-enoic acid.
What is the SMILES notation for (E)-2,3-dinitro-4-phenylhex-2-enoic acid?
The canonical SMILES for (E)-2,3-dinitro-4-phenylhex-2-enoic acid is CCC(/C(=C(/C(=O)O)[N+](=O)[O-])[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (E)-2,3-dinitro-4-phenylhex-2-enoic acid?
The InChIKey is AQCKTKODYIQTQO-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-2-9(8-6-4-3-5-7-8)10(13(17)18)11(12(15)16)14(19)20/h3-7,9H,2H2,1H3,(H,15,16)/b11-10+.
What are the key properties of (E)-2,3-dinitro-4-phenylhex-2-enoic acid?
(E)-2,3-dinitro-4-phenylhex-2-enoic acid has a molecular weight of 280.24 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dinitro-4-phenylhex-2-enoic acid is sourced from PubChem (CID 88709614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).