methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate

C9H8F3NO5 — CID 163463311

IUPACmethyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=C(OC(F)(F)F)CC1
InChIInChI=1S/C9H8F3NO5/c1-17-8(14)5-2-3-7(18-9(10,11)12)6(4-5)13(15)16/h4H,2-3H2,1H3
InChIKeyBQLVZBJKMUVHGN-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.90
Rot. Bonds3

About methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate

methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 163463311) has the molecular formula C9H8F3NO5 and a molecular weight of 267.16 g/mol. Its IUPAC name is methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate
PubChem CID163463311
Molecular FormulaC9H8F3NO5
Molecular Weight267.16 g/mol
Exact Mass267.04
IUPAC Namemethyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=C(OC(F)(F)F)CC1
InChIInChI=1S/C9H8F3NO5/c1-17-8(14)5-2-3-7(18-9(10,11)12)6(4-5)13(15)16/h4H,2-3H2,1H3
InChIKeyBQLVZBJKMUVHGN-UHFFFAOYSA-N
XLogP1.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate (CID 163463311) is methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC([N+](=O)[O-])=C(OC(F)(F)F)CC1.
What is the InChIKey of methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BQLVZBJKMUVHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5/c1-17-8(14)5-2-3-7(18-9(10,11)12)6(4-5)13(15)16/h4H,2-3H2,1H3.
What are the key properties of methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate?
methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 267.16 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163463311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).