(3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole

C13H12F3N3O5 — CID 102583617

IUPAC(3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole
SMILESCN1C[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@H](C(F)(F)F)[C@]2([N+](=O)[O-])C1
InChIInChI=1S/C13H12F3N3O5/c1-17-5-9-8-4-7(18(20)21)2-3-10(8)24-11(13(14,15)16)12(9,6-17)19(22)23/h2-4,9,11H,5-6H2,1H3/t9-,11+,12+/m1/s1
InChIKeyFAORFPSZLUQFAB-USWWRNFRSA-N
MW347.25 g/mol
LogP1.96
Rot. Bonds2

About (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole

(3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole (PubChem CID 102583617) has the molecular formula C13H12F3N3O5 and a molecular weight of 347.25 g/mol. Its IUPAC name is (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole
PubChem CID102583617
Molecular FormulaC13H12F3N3O5
Molecular Weight347.25 g/mol
Exact Mass347.07
IUPAC Name(3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole
SMILESCN1C[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@H](C(F)(F)F)[C@]2([N+](=O)[O-])C1
InChIInChI=1S/C13H12F3N3O5/c1-17-5-9-8-4-7(18(20)21)2-3-10(8)24-11(13(14,15)16)12(9,6-17)19(22)23/h2-4,9,11H,5-6H2,1H3/t9-,11+,12+/m1/s1
InChIKeyFAORFPSZLUQFAB-USWWRNFRSA-N
XLogP1.96
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3aR,4R,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole
CID 102583597
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 866729
2-(4a-amino-2-methyl-8-nitro-3,4,10,10a-tetrahydro-1H-chromeno[3,2-c]pyridin-10-yl)acetic acid
CID 70594808
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
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(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 102294804
2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
CID 86596189
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one
CID 145453129

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole (CID 102583617) is (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole is CN1C[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@H](C(F)(F)F)[C@]2([N+](=O)[O-])C1.
What is the InChIKey of (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole?
The InChIKey is FAORFPSZLUQFAB-USWWRNFRSA-N. The full InChI is InChI=1S/C13H12F3N3O5/c1-17-5-9-8-4-7(18(20)21)2-3-10(8)24-11(13(14,15)16)12(9,6-17)19(22)23/h2-4,9,11H,5-6H2,1H3/t9-,11+,12+/m1/s1.
What are the key properties of (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole?
(3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole has a molecular weight of 347.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-2-methyl-3a,8-dinitro-4-(trifluoromethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole is sourced from PubChem (CID 102583617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).