3-(2,4-dinitrophenyl)propyl prop-2-enoate

C12H12N2O6 — CID 88710121

IUPAC3-(2,4-dinitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-2-12(15)20-7-3-4-9-5-6-10(13(16)17)8-11(9)14(18)19/h2,5-6,8H,1,3-4,7H2
InChIKeyMTRKLTSXOQKIAR-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.16
Rot. Bonds7

About 3-(2,4-dinitrophenyl)propyl prop-2-enoate

3-(2,4-dinitrophenyl)propyl prop-2-enoate (PubChem CID 88710121) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-(2,4-dinitrophenyl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(2,4-dinitrophenyl)propyl prop-2-enoate
PubChem CID88710121
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name3-(2,4-dinitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-2-12(15)20-7-3-4-9-5-6-10(13(16)17)8-11(9)14(18)19/h2,5-6,8H,1,3-4,7H2
InChIKeyMTRKLTSXOQKIAR-UHFFFAOYSA-N
XLogP2.16
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,3,5-trinitrophenyl)propyl prop-2-enoate
CID 88708333
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
2-(2,4-dinitrophenyl)-N,N-bis(prop-2-enyl)acetamide
CID 4628427
2-(2,3-dinitrophenyl)ethyl prop-2-enoate
CID 88709504
2-(2-nitrophenoxy)ethyl prop-2-enoate
CID 102248252
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenyl)propyl prop-2-enoate?
The IUPAC name of 3-(2,4-dinitrophenyl)propyl prop-2-enoate (CID 88710121) is 3-(2,4-dinitrophenyl)propyl prop-2-enoate.
What is the SMILES notation for 3-(2,4-dinitrophenyl)propyl prop-2-enoate?
The canonical SMILES for 3-(2,4-dinitrophenyl)propyl prop-2-enoate is C=CC(=O)OCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitrophenyl)propyl prop-2-enoate?
The InChIKey is MTRKLTSXOQKIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-2-12(15)20-7-3-4-9-5-6-10(13(16)17)8-11(9)14(18)19/h2,5-6,8H,1,3-4,7H2.
What are the key properties of 3-(2,4-dinitrophenyl)propyl prop-2-enoate?
3-(2,4-dinitrophenyl)propyl prop-2-enoate has a molecular weight of 280.24 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenyl)propyl prop-2-enoate is sourced from PubChem (CID 88710121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).