2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one

C17H7BrF3NO5 — CID 11503121

IUPAC2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one
SMILESO=C1C2=Cc3cc(Br)ccc3OC2(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H7BrF3NO5/c18-9-1-3-13-8(5-9)6-12-15(23)11-7-10(22(24)25)2-4-14(11)27-16(12,26-13)17(19,20)21/h1-7H
InChIKeyOYTQKPKBTNXCHV-UHFFFAOYSA-N
MW442.14 g/mol
LogP4.67
Rot. Bonds1

About 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one

2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one (PubChem CID 11503121) has the molecular formula C17H7BrF3NO5 and a molecular weight of 442.14 g/mol. Its IUPAC name is 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one.

Molecular Properties

Compound Name2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one
PubChem CID11503121
Molecular FormulaC17H7BrF3NO5
Molecular Weight442.14 g/mol
Exact Mass440.95
IUPAC Name2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one
SMILESO=C1C2=Cc3cc(Br)ccc3OC2(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H7BrF3NO5/c18-9-1-3-13-8(5-9)6-12-15(23)11-7-10(22(24)25)2-4-14(11)27-16(12,26-13)17(19,20)21/h1-7H
InChIKeyOYTQKPKBTNXCHV-UHFFFAOYSA-N
XLogP4.67
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 54.67
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

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(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
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CID 18823392
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
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CID 97109474
2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
CID 54521392
3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one
CID 157328479
[2-methoxy-6-nitro-2-[4-(trifluoromethyl)phenyl]chromen-3-yl]-trimethylsilane
CID 132942354
10-(4-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 5060394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one?
The IUPAC name of 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one (CID 11503121) is 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one.
What is the SMILES notation for 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one?
The canonical SMILES for 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one is O=C1C2=Cc3cc(Br)ccc3OC2(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one?
The InChIKey is OYTQKPKBTNXCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7BrF3NO5/c18-9-1-3-13-8(5-9)6-12-15(23)11-7-10(22(24)25)2-4-14(11)27-16(12,26-13)17(19,20)21/h1-7H.
What are the key properties of 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one?
2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one has a molecular weight of 442.14 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one is sourced from PubChem (CID 11503121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).