(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane

C15H16N2O5 — CID 98556373

IUPAC(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane
SMILESO=[N+]([O-])c1ccc(CO[C@@H]2C[C@@H]3[C@H]4CC[C@@H]4[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5/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/h1-2,5,10-12,14-15H,3-4,6-7H2/t10-,11-,12+,14+,15-/m0/s1
InChIKeyLCQCZRRBUXXKQU-OBORUHMCSA-N
MW304.30 g/mol
LogP3.06
Rot. Bonds5

About (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane

(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane (PubChem CID 98556373) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane.

Molecular Properties

Compound Name(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane
PubChem CID98556373
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane
SMILESO=[N+]([O-])c1ccc(CO[C@@H]2C[C@@H]3[C@H]4CC[C@@H]4[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5/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/h1-2,5,10-12,14-15H,3-4,6-7H2/t10-,11-,12+,14+,15-/m0/s1
InChIKeyLCQCZRRBUXXKQU-OBORUHMCSA-N
XLogP3.06
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene
CID 90482483
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
(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
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
CID 125028748
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 114381940
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane?
The IUPAC name of (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane (CID 98556373) is (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane.
What is the SMILES notation for (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane?
The canonical SMILES for (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane is O=[N+]([O-])c1ccc(CO[C@@H]2C[C@@H]3[C@H]4CC[C@@H]4[C@@H]32)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane?
The InChIKey is LCQCZRRBUXXKQU-OBORUHMCSA-N. The full InChI is InChI=1S/C15H16N2O5/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/h1-2,5,10-12,14-15H,3-4,6-7H2/t10-,11-,12+,14+,15-/m0/s1.
What are the key properties of (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane?
(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane has a molecular weight of 304.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane is sourced from PubChem (CID 98556373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).