[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid

C13H8ClFN2O4 — CID 22448711

IUPAC[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid
SMILESO=C(O)Nc1cc(Cl)c(-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClFN2O4/c14-10-6-11(16-13(18)19)12(17(20)21)5-9(10)7-1-3-8(15)4-2-7/h1-6,16H,(H,18,19)
InChIKeyHDLZTIUPSDOQJL-UHFFFAOYSA-N
MW310.67 g/mol
LogP4.14
Rot. Bonds3

About [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid

[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid (PubChem CID 22448711) has the molecular formula C13H8ClFN2O4 and a molecular weight of 310.67 g/mol. Its IUPAC name is [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid
PubChem CID22448711
Molecular FormulaC13H8ClFN2O4
Molecular Weight310.67 g/mol
Exact Mass310.02
IUPAC Name[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid
SMILESO=C(O)Nc1cc(Cl)c(-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClFN2O4/c14-10-6-11(16-13(18)19)12(17(20)21)5-9(10)7-1-3-8(15)4-2-7/h1-6,16H,(H,18,19)
InChIKeyHDLZTIUPSDOQJL-UHFFFAOYSA-N
XLogP4.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid?
The IUPAC name of [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid (CID 22448711) is [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid.
What is the SMILES notation for [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid?
The canonical SMILES for [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid is O=C(O)Nc1cc(Cl)c(-c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid?
The InChIKey is HDLZTIUPSDOQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O4/c14-10-6-11(16-13(18)19)12(17(20)21)5-9(10)7-1-3-8(15)4-2-7/h1-6,16H,(H,18,19).
What are the key properties of [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid?
[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid has a molecular weight of 310.67 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid is sourced from PubChem (CID 22448711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).