1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate

C11H9N3O8 — CID 88709330

IUPAC1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O8/c1-3-9(15)22-6(2)10-7(12(16)17)4-5-8(13(18)19)11(10)14(20)21/h3-6H,1H2,2H3
InChIKeyZZSZYLSRSQXTNN-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.20
Rot. Bonds6

About 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate

1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate (PubChem CID 88709330) has the molecular formula C11H9N3O8 and a molecular weight of 311.21 g/mol. Its IUPAC name is 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate
PubChem CID88709330
Molecular FormulaC11H9N3O8
Molecular Weight311.21 g/mol
Exact Mass311.04
IUPAC Name1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O8/c1-3-9(15)22-6(2)10-7(12(16)17)4-5-8(13(18)19)11(10)14(20)21/h3-6H,1H2,2H3
InChIKeyZZSZYLSRSQXTNN-UHFFFAOYSA-N
XLogP2.20
TPSA155.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-dinitrophenyl)ethyl prop-2-enoate
CID 88709141
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-(2,5-dinitrophenyl)propyl prop-2-enoate
CID 88709514
2-(2,3-dinitrophenyl)ethyl prop-2-enoate
CID 88709504
1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate
CID 58123079
1-[4-[4-(1-prop-2-enoyloxyethyl)phenoxy]carbonyloxyphenyl]ethyl prop-2-enoate
CID 139655481
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
CID 156761876
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
1-[2-(methylamino)phenyl]ethyl prop-2-enoate
CID 70261279
2-methoxy-1,3,4-trinitrobenzene
CID 13213780

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate?
The IUPAC name of 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate (CID 88709330) is 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate.
What is the SMILES notation for 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate?
The canonical SMILES for 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate is C=CC(=O)OC(C)c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate?
The InChIKey is ZZSZYLSRSQXTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O8/c1-3-9(15)22-6(2)10-7(12(16)17)4-5-8(13(18)19)11(10)14(20)21/h3-6H,1H2,2H3.
What are the key properties of 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate?
1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate has a molecular weight of 311.21 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate is sourced from PubChem (CID 88709330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).