[5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid

C10H9F3N2O5 — CID 22317367

IUPAC[5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCCOc1cc(NC(=O)O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c1-2-20-8-4-6(14-9(16)17)7(15(18)19)3-5(8)10(11,12)13/h3-4,14H,2H2,1H3,(H,16,17)
InChIKeySLEMGCOJWFDQCN-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.10
Rot. Bonds4

About [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid

[5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317367) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317367
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Name[5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCCOc1cc(NC(=O)O)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c1-2-20-8-4-6(14-9(16)17)7(15(18)19)3-5(8)10(11,12)13/h3-4,14H,2H2,1H3,(H,16,17)
InChIKeySLEMGCOJWFDQCN-UHFFFAOYSA-N
XLogP3.10
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317367) is [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid is CCOc1cc(NC(=O)O)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is SLEMGCOJWFDQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c1-2-20-8-4-6(14-9(16)17)7(15(18)19)3-5(8)10(11,12)13/h3-4,14H,2H2,1H3,(H,16,17).
What are the key properties of [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
[5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 294.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).