(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate

C23H23NO5 — CID 130304770

IUPAC(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1CC2C=CC=CC2CCC2C=CC=CC21
InChIInChI=1S/C23H23NO5/c25-23(28-20-13-11-19(12-14-20)24(26)27)29-22-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-21(17)22/h1-8,11-14,16-18,21-22H,9-10,15H2
InChIKeyCBCIQSOSRPSGAA-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.38
Rot. Bonds3

About (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate

(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate (PubChem CID 130304770) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
PubChem CID130304770
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1CC2C=CC=CC2CCC2C=CC=CC21
InChIInChI=1S/C23H23NO5/c25-23(28-20-13-11-19(12-14-20)24(26)27)29-22-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-21(17)22/h1-8,11-14,16-18,21-22H,9-10,15H2
InChIKeyCBCIQSOSRPSGAA-UHFFFAOYSA-N
XLogP5.38
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.38
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
CID 75586931
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
sodium (4-nitrophenyl) carbonate
CID 172808838
(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
CID 11859471
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate
CID 88919399
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate?
The IUPAC name of (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate (CID 130304770) is (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate.
What is the SMILES notation for (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate?
The canonical SMILES for (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CC2C=CC=CC2CCC2C=CC=CC21.
What is the InChIKey of (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate?
The InChIKey is CBCIQSOSRPSGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c25-23(28-20-13-11-19(12-14-20)24(26)27)29-22-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-21(17)22/h1-8,11-14,16-18,21-22H,9-10,15H2.
What are the key properties of (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate?
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate has a molecular weight of 393.44 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate is sourced from PubChem (CID 130304770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).