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

C12H11F3N2O5 — CID 22317727

IUPAC[5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O5/c13-12(14,15)7-3-9(17(20)21)8(16-11(18)19)4-10(7)22-5-6-1-2-6/h3-4,6,16H,1-2,5H2,(H,18,19)
InChIKeyLHZSOCJXQVGBIK-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.49
Rot. Bonds5

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

[5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317727) has the molecular formula C12H11F3N2O5 and a molecular weight of 320.22 g/mol. Its IUPAC name is [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317727
Molecular FormulaC12H11F3N2O5
Molecular Weight320.22 g/mol
Exact Mass320.06
IUPAC Name[5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O5/c13-12(14,15)7-3-9(17(20)21)8(16-11(18)19)4-10(7)22-5-6-1-2-6/h3-4,6,16H,1-2,5H2,(H,18,19)
InChIKeyLHZSOCJXQVGBIK-UHFFFAOYSA-N
XLogP3.49
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.49
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-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317727) is [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is LHZSOCJXQVGBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O5/c13-12(14,15)7-3-9(17(20)21)8(16-11(18)19)4-10(7)22-5-6-1-2-6/h3-4,6,16H,1-2,5H2,(H,18,19).
What are the key properties of [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid?
[5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 320.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).