(2,3-dinitrophenyl) but-2-enoate

C10H8N2O6 — CID 54248471

IUPAC(2,3-dinitrophenyl) but-2-enoate
SMILESCC=CC(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O6/c1-2-4-9(13)18-8-6-3-5-7(11(14)15)10(8)12(16)17/h2-6H,1H3
InChIKeyQUZZCCGGEFBGTD-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.98
Rot. Bonds4

About (2,3-dinitrophenyl) but-2-enoate

(2,3-dinitrophenyl) but-2-enoate (PubChem CID 54248471) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is (2,3-dinitrophenyl) but-2-enoate.

Molecular Properties

Compound Name(2,3-dinitrophenyl) but-2-enoate
PubChem CID54248471
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name(2,3-dinitrophenyl) but-2-enoate
SMILESCC=CC(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O6/c1-2-4-9(13)18-8-6-3-5-7(11(14)15)10(8)12(16)17/h2-6H,1H3
InChIKeyQUZZCCGGEFBGTD-UHFFFAOYSA-N
XLogP1.98
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
CID 90871946
(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate
CID 88631584
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023
3-but-2-enoyloxyphthalic acid
CID 141345984
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
(2-chloro-3-nitrophenyl) acetate
CID 70379964
2-(2,3-dinitrophenyl)ethyl prop-2-enoate
CID 88709504
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718

Frequently Asked Questions

What is the IUPAC name of (2,3-dinitrophenyl) but-2-enoate?
The IUPAC name of (2,3-dinitrophenyl) but-2-enoate (CID 54248471) is (2,3-dinitrophenyl) but-2-enoate.
What is the SMILES notation for (2,3-dinitrophenyl) but-2-enoate?
The canonical SMILES for (2,3-dinitrophenyl) but-2-enoate is CC=CC(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of (2,3-dinitrophenyl) but-2-enoate?
The InChIKey is QUZZCCGGEFBGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6/c1-2-4-9(13)18-8-6-3-5-7(11(14)15)10(8)12(16)17/h2-6H,1H3.
What are the key properties of (2,3-dinitrophenyl) but-2-enoate?
(2,3-dinitrophenyl) but-2-enoate has a molecular weight of 252.18 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dinitrophenyl) but-2-enoate is sourced from PubChem (CID 54248471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).