1-(2,5-dinitrophenyl)propyl prop-2-enoate

C12H12N2O6 — CID 88709514

IUPAC1-(2,5-dinitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OC(CC)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-3-11(20-12(15)4-2)9-7-8(13(16)17)5-6-10(9)14(18)19/h4-7,11H,2-3H2,1H3
InChIKeyNGKBRQBBHGFGCS-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.68
Rot. Bonds6

About 1-(2,5-dinitrophenyl)propyl prop-2-enoate

1-(2,5-dinitrophenyl)propyl prop-2-enoate (PubChem CID 88709514) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-(2,5-dinitrophenyl)propyl prop-2-enoate.

Molecular Properties

Compound Name1-(2,5-dinitrophenyl)propyl prop-2-enoate
PubChem CID88709514
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name1-(2,5-dinitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OC(CC)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-3-11(20-12(15)4-2)9-7-8(13(16)17)5-6-10(9)14(18)19/h4-7,11H,2-3H2,1H3
InChIKeyNGKBRQBBHGFGCS-UHFFFAOYSA-N
XLogP2.68
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.68
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-(3,4-dinitrophenyl)ethyl prop-2-enoate
CID 88709141
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate
CID 88709330
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
1-(2,4-dinitrophenyl)but-3-en-1-ol
CID 10681381
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
1-[(4E,6Z)-4-ethenylocta-4,6-dien-3-yl]oxy-2,4-dinitrobenzene
CID 145367241
[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dinitrophenyl)propyl prop-2-enoate?
The IUPAC name of 1-(2,5-dinitrophenyl)propyl prop-2-enoate (CID 88709514) is 1-(2,5-dinitrophenyl)propyl prop-2-enoate.
What is the SMILES notation for 1-(2,5-dinitrophenyl)propyl prop-2-enoate?
The canonical SMILES for 1-(2,5-dinitrophenyl)propyl prop-2-enoate is C=CC(=O)OC(CC)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of 1-(2,5-dinitrophenyl)propyl prop-2-enoate?
The InChIKey is NGKBRQBBHGFGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-3-11(20-12(15)4-2)9-7-8(13(16)17)5-6-10(9)14(18)19/h4-7,11H,2-3H2,1H3.
What are the key properties of 1-(2,5-dinitrophenyl)propyl prop-2-enoate?
1-(2,5-dinitrophenyl)propyl prop-2-enoate has a molecular weight of 280.24 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dinitrophenyl)propyl prop-2-enoate is sourced from PubChem (CID 88709514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).