1-(3,4-dinitrophenyl)ethyl prop-2-enoate

C11H10N2O6 — CID 88709141

IUPAC1-(3,4-dinitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O6/c1-3-11(14)19-7(2)8-4-5-9(12(15)16)10(6-8)13(17)18/h3-7H,1H2,2H3
InChIKeyOGZCDJBYNCHSKG-UHFFFAOYSA-N
MW266.21 g/mol
LogP2.29
Rot. Bonds5

About 1-(3,4-dinitrophenyl)ethyl prop-2-enoate

1-(3,4-dinitrophenyl)ethyl prop-2-enoate (PubChem CID 88709141) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 1-(3,4-dinitrophenyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1-(3,4-dinitrophenyl)ethyl prop-2-enoate
PubChem CID88709141
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name1-(3,4-dinitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O6/c1-3-11(14)19-7(2)8-4-5-9(12(15)16)10(6-8)13(17)18/h3-7H,1H2,2H3
InChIKeyOGZCDJBYNCHSKG-UHFFFAOYSA-N
XLogP2.29
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 52.29
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'}

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Related Compounds

1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate
CID 88709330
1-phenylethyl prop-2-enoate
CID 175321764
1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
CID 156761876
1-(2,5-dinitrophenyl)propyl prop-2-enoate
CID 88709514
1-ethenyl-2-nitro-4-propan-2-ylbenzene
CID 19936978
4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene
CID 169219203
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate
CID 60589453
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dinitrophenyl)ethyl prop-2-enoate?
The IUPAC name of 1-(3,4-dinitrophenyl)ethyl prop-2-enoate (CID 88709141) is 1-(3,4-dinitrophenyl)ethyl prop-2-enoate.
What is the SMILES notation for 1-(3,4-dinitrophenyl)ethyl prop-2-enoate?
The canonical SMILES for 1-(3,4-dinitrophenyl)ethyl prop-2-enoate is C=CC(=O)OC(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dinitrophenyl)ethyl prop-2-enoate?
The InChIKey is OGZCDJBYNCHSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6/c1-3-11(14)19-7(2)8-4-5-9(12(15)16)10(6-8)13(17)18/h3-7H,1H2,2H3.
What are the key properties of 1-(3,4-dinitrophenyl)ethyl prop-2-enoate?
1-(3,4-dinitrophenyl)ethyl prop-2-enoate has a molecular weight of 266.21 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dinitrophenyl)ethyl prop-2-enoate is sourced from PubChem (CID 88709141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).