[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid

C14H10ClFN2O5 — CID 68661414

IUPAC[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cccc(Oc2ccc(F)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O5/c1-17(14(19)20)11-3-2-4-12(13(11)18(21)22)23-8-5-6-10(16)9(15)7-8/h2-7H,1H3,(H,19,20)
InChIKeyXEOFOQSDYCCDQR-UHFFFAOYSA-N
MW340.69 g/mol
LogP4.29
Rot. Bonds4

About [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid

[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid (PubChem CID 68661414) has the molecular formula C14H10ClFN2O5 and a molecular weight of 340.69 g/mol. Its IUPAC name is [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid
PubChem CID68661414
Molecular FormulaC14H10ClFN2O5
Molecular Weight340.69 g/mol
Exact Mass340.03
IUPAC Name[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cccc(Oc2ccc(F)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O5/c1-17(14(19)20)11-3-2-4-12(13(11)18(21)22)23-8-5-6-10(16)9(15)7-8/h2-7H,1H3,(H,19,20)
InChIKeyXEOFOQSDYCCDQR-UHFFFAOYSA-N
XLogP4.29
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 54.29
H-Bond Donors ≤ 51
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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Related Compounds

[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-(2,2-dimethylpropyl)carbamic acid
CID 71245926
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
CID 107168850
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
N-[4-(2,3-dichlorophenoxy)-2-nitrophenyl]-N-methylacetamide
CID 46838415
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
1-fluoro-2-nitro-3-(4-propan-2-ylphenoxy)benzene
CID 62662926
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
CID 104839490
[3-(3,4-dichlorophenoxy)-2-nitrophenyl]hydrazine
CID 80920158

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid?
The IUPAC name of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid (CID 68661414) is [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid.
What is the SMILES notation for [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid?
The canonical SMILES for [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid is CN(C(=O)O)c1cccc(Oc2ccc(F)c(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid?
The InChIKey is XEOFOQSDYCCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O5/c1-17(14(19)20)11-3-2-4-12(13(11)18(21)22)23-8-5-6-10(16)9(15)7-8/h2-7H,1H3,(H,19,20).
What are the key properties of [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid?
[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid has a molecular weight of 340.69 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid is sourced from PubChem (CID 68661414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).