7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene

C15H14N2O5 — CID 90482483

IUPAC7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene
SMILESO=[N+]([O-])c1ccc(COC2CC3C4C=CC4C23)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O5/c18-16(19)9-2-1-8(13(5-9)17(20)21)7-22-14-6-12-10-3-4-11(10)15(12)14/h1-5,10-12,14-15H,6-7H2
InChIKeySREHYKGRATYLGD-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.84
Rot. Bonds5

About 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene

7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene (PubChem CID 90482483) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene.

Molecular Properties

Compound Name7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene
PubChem CID90482483
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene
SMILESO=[N+]([O-])c1ccc(COC2CC3C4C=CC4C23)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O5/c18-16(19)9-2-1-8(13(5-9)17(20)21)7-22-14-6-12-10-3-4-11(10)15(12)14/h1-5,10-12,14-15H,6-7H2
InChIKeySREHYKGRATYLGD-UHFFFAOYSA-N
XLogP2.84
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane
CID 98556373
(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane
CID 99954998
(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene
CID 98555554
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
2-[(2,4-dinitrophenyl)methoxy]-N-methylpropan-1-amine
CID 66222006
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene?
The IUPAC name of 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene (CID 90482483) is 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene.
What is the SMILES notation for 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene?
The canonical SMILES for 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene is O=[N+]([O-])c1ccc(COC2CC3C4C=CC4C23)c([N+](=O)[O-])c1.
What is the InChIKey of 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene?
The InChIKey is SREHYKGRATYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c18-16(19)9-2-1-8(13(5-9)17(20)21)7-22-14-6-12-10-3-4-11(10)15(12)14/h1-5,10-12,14-15H,6-7H2.
What are the key properties of 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene?
7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene has a molecular weight of 302.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene is sourced from PubChem (CID 90482483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).