[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate

C15H10F3N3O4 — CID 2726408

IUPAC[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)ON=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)11-4-6-12(7-5-11)20-14(22)25-19-9-10-2-1-3-13(8-10)21(23)24/h1-9H,(H,20,22)
InChIKeyHXMDGGVMHKWCLO-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.20
Rot. Bonds4

About [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate

[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 2726408) has the molecular formula C15H10F3N3O4 and a molecular weight of 353.26 g/mol. Its IUPAC name is [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID2726408
Molecular FormulaC15H10F3N3O4
Molecular Weight353.26 g/mol
Exact Mass353.06
IUPAC Name[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)ON=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)11-4-6-12(7-5-11)20-14(22)25-19-9-10-2-1-3-13(8-10)21(23)24/h1-9H,(H,20,22)
InChIKeyHXMDGGVMHKWCLO-UHFFFAOYSA-N
XLogP4.20
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 6054760
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-(4-fluorophenyl)-2-[(Z)-(3-nitrophenyl)methylideneamino]oxyacetamide
CID 7919493
N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide
CID 1258855
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
[(Z)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5406979
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
N-[(3-nitrophenyl)methylidene]-4-(trifluoromethyl)benzenecarbohydrazonoyl chloride
CID 173008077
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493

Frequently Asked Questions

What is the IUPAC name of [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate (CID 2726408) is [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(C(F)(F)F)cc1)ON=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is HXMDGGVMHKWCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O4/c16-15(17,18)11-4-6-12(7-5-11)20-14(22)25-19-9-10-2-1-3-13(8-10)21(23)24/h1-9H,(H,20,22).
What are the key properties of [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate?
[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 353.26 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 2726408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).